VIR-576

VIR-576
Klinički podaci
AHFS/Drugs.com	Monografija
Identifikatori
ATC kod	J05AX
PubChem	16729392
Hemijski podaci
Formula	C224H322N42O51S2
Mol. masa	4483,334
SMILES	eMolekuli & PubHem
InChI
	InChI=1S/C224H322N42O51S2/c1-23-131(17)183(255-187(279)135(21)230-192(284)146(89-93-177(271)272)234-189(281)145(227)107-125(5)6)220(312)263-103-59-85-171(263)212(304)251-165-123-318-319-124-166(207(299)250-164(122-268)205(297)258-186(134(20)26-4)223(315)266-106-62-88-174(266)219(311)262-102-58-84-170(262)209(301)237-149(92-96-180(277)278)195(287)244-158(114-140-69-41-30-42-70-140)200(292)240-154(110-128(11)12)198(290)242-156(112-138-65-37-28-38-66-138)191(283)229-120-176(270)233-151(80-52-54-98-226)217(309)260-100-56-82-168(260)211(303)246-161(117-143-75-47-33-48-76-143)203(295)254-182(130(15)16)215(307)248-162(224(316)317)118-144-77-49-34-50-78-144)252-213(305)172-86-60-104-264(172)221(313)184(132(18)24-2)256-188(280)136(22)231-193(285)147(90-94-178(273)274)235-196(288)152(108-126(7)8)238-201(293)159(115-141-71-43-31-44-72-141)247-214(306)181(129(13)14)253-202(294)160(116-142-73-45-32-46-74-142)245-210(302)167-81-55-99-259(167)216(308)150(79-51-53-97-225)232-175(269)119-228-190(282)155(111-137-63-35-27-36-64-137)241-197(289)153(109-127(9)10)239-199(291)157(113-139-67-39-29-40-68-139)243-194(286)148(91-95-179(275)276)236-208(300)169-83-57-101-261(169)218(310)173-87-61-105-265(173)222(314)185(133(19)25-3)257-204(296)163(121-267)249-206(165)298/h27-50,63-78,125-136,145-174,181-186,267-268H,23-26,51-62,79-124,225-227H2,1-22H3,(H,228,282)(H,229,283)(H,230,284)(H,231,285)(H,232,269)(H,233,270)(H,234,281)(H,235,288)(H,236,300)(H,237,301)(H,238,293)(H,239,291)(H,240,292)(H,241,289)(H,242,290)(H,243,286)(H,244,287)(H,245,302)(H,246,303)(H,247,306)(H,248,307)(H,249,298)(H,250,299)(H,251,304)(H,252,305)(H,253,294)(H,254,295)(H,255,279)(H,256,280)(H,257,296)(H,258,297)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,316,317)/t131-,132-,133-,134-,135-,136?,145-,146-,147?,148?,149-,150?,151-,152?,153?,154-,155?,156-,157?,158-,159?,160?,161-,162-,163?,164-,165?,166?,167?,168-,169?,170-,171-,172?,173?,174-,181?,182-,183-,184-,185-,186-/m0/s1; Key: QMLQPHUSDUODMB-VFGDDYLLSA-N
Farmakoinformacioni podaci
Trudnoća	?
Pravni status

VIR-576 je organsko jedinjenje, koje sadrži 224 atoma ugljenika i ima molekulsku masu od 4483,334 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	56
Broj donora vodonika	41
Broj rotacionih veza	91
Particioni koeficijent^[3] (ALogP)	-2,9
Rastvorljivost^[4] (logS, log(mol/L))	-37,8
Polarna površina^[5] (PSA, Å²)	1420,2

Reference

↑ Li Q, Cheng T, Wang Y, Bryant SH (2010). „PubChem as a public resource for drug discovery.”. Drug Discov Today 15 (23-24): 1052-7. DOI:10.1016/j.drudis.2010.10.003. PMID 20970519. edit
↑ Evan E. Bolton, Yanli Wang, Paul A. Thiessen, Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”. Annual Reports in Computational Chemistry 4: 217-241. DOI:10.1016/S1574-1400(08)00012-1.
↑ Ghose, A.K., Viswanadhan V.N., and Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A 102: 3762-3772. DOI:10.1021/jp980230o.
↑ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488-1493. DOI:10.1021/ci000392t. PMID 11749573.
↑ Ertl P., Rohde B., Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714-3717. DOI:10.1021/jm000942e. PMID 11020286.

Literatura

Hardman JG, Limbird LE, Gilman AG. (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10 izd.). New York: McGraw-Hill. DOI:10.1036/0071422803. ISBN 0-07-135469-7.
Thomas L. Lemke, David A. Williams, ur. (2007). Foye's Principles of Medicinal Chemistry (6 izd.). Baltimore: Lippincott Willams & Wilkins. ISBN 0-7817-6879-9.

Spoljašnje veze

	Portal Medicina
	Portal Hemija

VIR-576

[1] Li Q, Cheng T, Wang Y, Bryant SH (2010). „PubChem as a public resource for drug discovery.”. Drug Discov Today 15 (23-24): 1052-7. DOI:10.1016/j.drudis.2010.10.003. PMID 20970519. edit

[2] Evan E. Bolton, Yanli Wang, Paul A. Thiessen, Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”. Annual Reports in Computational Chemistry 4: 217-241. DOI:10.1016/S1574-1400(08)00012-1.

[3] Ghose, A.K., Viswanadhan V.N., and Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A 102: 3762-3772. DOI:10.1021/jp980230o.

[4] Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488-1493. DOI:10.1021/ci000392t. PMID 11749573.

[5] Ertl P., Rohde B., Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714-3717. DOI:10.1021/jm000942e. PMID 11020286.

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