ID: ALA3600956

Max Phase: Preclinical

Molecular Formula: C119H183N33O33S

Molecular Weight: 2636.04

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C119H183N33O33S/c1-17-57(6)91(149-100(168)65(14)135-102(170)76(31-24-45-127-117(121)122)140-110(178)86(53-90(161)162)147-109(177)84(51-68-54-130-74-29-22-20-27-71(68)74)145-99(167)63(12)133-103(171)78(38-41-87(155)156)141-108(176)85(52-69-55-131-75-30-23-21-28-72(69)75)148-115(183)94(66(15)153)152-101(169)73(120)44-48-186-16)112(180)137-64(13)97(165)139-80(40-43-89(159)160)105(173)146-83(50-67-34-36-70(154)37-35-67)107(175)136-60(9)95(163)132-61(10)96(164)138-77(32-25-46-128-118(123)124)106(174)150-92(58(7)18-2)113(181)142-79(39-42-88(157)158)104(172)134-62(11)98(166)144-82(49-56(4)5)111(179)151-93(59(8)19-3)114(182)143-81(116(184)185)33-26-47-129-119(125)126/h20-23,27-30,34-37,54-66,73,76-86,91-94,130-131,153-154H,17-19,24-26,31-33,38-53,120H2,1-16H3,(H,132,163)(H,133,171)(H,134,172)(H,135,170)(H,136,175)(H,137,180)(H,138,164)(H,139,165)(H,140,178)(H,141,176)(H,142,181)(H,143,182)(H,144,166)(H,145,167)(H,146,173)(H,147,177)(H,148,183)(H,149,168)(H,150,174)(H,151,179)(H,152,169)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,184,185)(H4,121,122,127)(H4,123,124,128)(H4,125,126,129)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,73-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,91-,92-,93-,94-/m0/s1

Standard InChI Key:  WPOFBSGBXIVYSM-PVXCZFRNSA-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: 2636.04

Molecular Weight (Monoisotopic): 2634.3377

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. Chong H, Qiu Z, Su Y, He Y..  (2015)  The N-Terminal T-T Motif of a Third-Generation HIV-1 Fusion Inhibitor Is Not Required for Binding Affinity and Antiviral Activity.,  58  (16): [PMID:26256053] [10.1021/acs.jmedchem.5b00109]

Source

Source(1):

• Scientific Literature