ID: ALA3347286

Max Phase: Preclinical

Molecular Formula: C203H325N51O65

Molecular Weight: 4520.12

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C203H325N51O65/c1-14-106(8)165(251-191(307)128(53-29-39-93-212)227-174(290)124(49-25-35-89-208)230-197(313)149(101-164(283)284)250-195(311)147(99-114-103-219-119-44-20-18-42-117(114)119)248-190(306)140(69-82-161(277)278)236-183(299)135(64-77-156(267)268)239-194(310)146(221-111(13)256)98-113-102-218-118-43-19-17-41-116(113)118)201(317)244-142(71-84-163(281)282)186(302)238-139(68-81-160(275)276)189(305)247-145(97-112-55-57-115(257)58-56-112)199(315)254-168(110(12)255)203(319)242-127(52-28-38-92-211)176(292)228-129(54-30-40-94-213)192(308)252-166(107(9)15-2)202(318)243-141(70-83-162(279)280)185(301)237-138(67-80-159(273)274)188(304)246-144(96-105(6)7)198(314)253-167(108(10)16-3)200(316)241-126(51-27-37-91-210)175(291)224-121(46-22-32-86-205)171(287)220-109(11)170(286)223-132(61-74-153(261)262)180(296)233-133(62-75-154(263)264)181(297)232-131(60-73-151(215)259)179(295)231-130(59-72-150(214)258)178(294)226-123(48-24-34-88-207)173(289)225-125(50-26-36-90-209)177(293)249-148(100-152(216)260)196(312)240-136(65-78-157(269)270)184(300)234-134(63-76-155(265)266)182(298)235-137(66-79-158(271)272)187(303)245-143(95-104(4)5)193(309)229-122(47-23-33-87-206)172(288)222-120(169(217)285)45-21-31-85-204/h17-20,41-44,55-58,102-110,120-149,165-168,218-219,255,257H,14-16,21-40,45-54,59-101,204-213H2,1-13H3,(H2,214,258)(H2,215,259)(H2,216,260)(H2,217,285)(H,220,287)(H,221,256)(H,222,288)(H,223,286)(H,224,291)(H,225,289)(H,226,294)(H,227,290)(H,228,292)(H,229,309)(H,230,313)(H,231,295)(H,232,297)(H,233,296)(H,234,300)(H,235,298)(H,236,299)(H,237,301)(H,238,302)(H,239,310)(H,240,312)(H,241,316)(H,242,319)(H,243,318)(H,244,317)(H,245,303)(H,246,304)(H,247,305)(H,248,306)(H,249,293)(H,250,311)(H,251,307)(H,252,308)(H,253,314)(H,254,315)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)/t106-,107-,108-,109-,110+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,165-,166-,167-,168-/m0/s1

Standard InChI Key:  YVAUUQQRGDPCHF-HOGHYRSPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 4520.12

Molecular Weight (Monoisotopic): 4517.3694

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Oishi S, Watanabe K, Ito S, Tanaka M, Nishikawa H, Ohno H, Shimane K, Izumi K, Sakagami Y, Kodama EN, Matsuoka M, Asai A, Fujii N.  (2010)  Affinity selection and sequence-activity relationships of HIV-1 membrane fusion inhibitors directed at the drug-resistant variants,  1  (4): [10.1039/C0MD00091D]

Source

Source(1):

• Scientific Literature