ID: ALA3347295

Max Phase: Preclinical

Molecular Formula: C204H327N51O66

Molecular Weight: 4550.15

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C204H327N51O66/c1-14-106(8)165(251-190(307)127(52-28-38-92-212)225-173(290)123(48-24-34-88-208)229-197(314)149(101-164(285)286)250-195(312)147(99-114-103-220-119-44-20-18-42-117(114)119)248-189(306)139(68-81-160(277)278)235-181(298)134(63-76-155(267)268)238-194(311)146(221-111(13)258)98-113-102-219-118-43-19-17-41-116(113)118)201(318)243-141(70-83-162(281)282)184(301)237-138(67-80-159(275)276)188(305)247-145(97-112-55-57-115(259)58-56-112)199(316)255-169(110(12)257)203(320)241-126(51-27-37-91-211)175(292)226-128(53-29-39-93-213)191(308)252-166(107(9)15-2)202(319)242-140(69-82-161(279)280)183(300)236-137(66-79-158(273)274)187(304)246-144(96-105(6)7)198(315)253-167(108(10)16-3)200(317)240-125(50-26-36-90-210)174(291)227-129(54-30-40-94-214)192(309)254-168(109(11)256)204(321)244-142(71-84-163(283)284)185(302)233-132(61-74-153(263)264)179(296)231-131(60-73-151(216)261)178(295)230-130(59-72-150(215)260)177(294)224-122(47-23-33-87-207)172(289)223-124(49-25-35-89-209)176(293)249-148(100-152(217)262)196(313)239-135(64-77-156(269)270)182(299)232-133(62-75-154(265)266)180(297)234-136(65-78-157(271)272)186(303)245-143(95-104(4)5)193(310)228-121(46-22-32-86-206)171(288)222-120(170(218)287)45-21-31-85-205/h17-20,41-44,55-58,102-110,120-149,165-169,219-220,256-257,259H,14-16,21-40,45-54,59-101,205-214H2,1-13H3,(H2,215,260)(H2,216,261)(H2,217,262)(H2,218,287)(H,221,258)(H,222,288)(H,223,289)(H,224,294)(H,225,290)(H,226,292)(H,227,291)(H,228,310)(H,229,314)(H,230,295)(H,231,296)(H,232,299)(H,233,302)(H,234,297)(H,235,298)(H,236,300)(H,237,301)(H,238,311)(H,239,313)(H,240,317)(H,241,320)(H,242,319)(H,243,318)(H,244,321)(H,245,303)(H,246,304)(H,247,305)(H,248,306)(H,249,293)(H,250,312)(H,251,307)(H,252,308)(H,253,315)(H,254,309)(H,255,316)(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)(H,285,286)/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-,169-/m0/s1

Standard InChI Key:  RDOUJDNYNGJTPS-DRUUBQCCSA-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: 4550.15

Molecular Weight (Monoisotopic): 4547.3799

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