ID: ALA3600954

Max Phase: Preclinical

Molecular Formula: C125H191N27O40

Molecular Weight: 2712.05

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(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)O

Standard InChI:  InChI=1S/C125H191N27O40/c1-12-63(6)100(148-113(179)79(33-21-25-53-128)133-105(171)77(31-19-23-51-126)135-117(183)91(59-98(169)170)146-116(182)89(57-70-60-131-75-29-17-15-27-73(70)75)145-112(178)84(42-48-95(163)164)136-107(173)81(39-45-92(157)158)139-115(181)90(58-71-61-132-76-30-18-16-28-74(71)76)147-124(190)104(68(11)155)152-120(186)99(130)66(9)153)121(187)142-86(44-50-97(167)168)109(175)138-83(41-47-94(161)162)111(177)144-88(56-69-35-37-72(156)38-36-69)119(185)151-103(67(10)154)123(189)140-78(32-20-24-52-127)106(172)134-80(34-22-26-54-129)114(180)149-101(64(7)13-2)122(188)141-85(43-49-96(165)166)108(174)137-82(40-46-93(159)160)110(176)143-87(55-62(4)5)118(184)150-102(125(191)192)65(8)14-3/h15-18,27-30,35-38,60-68,77-91,99-104,131-132,153-156H,12-14,19-26,31-34,39-59,126-130H2,1-11H3,(H,133,171)(H,134,172)(H,135,183)(H,136,173)(H,137,174)(H,138,175)(H,139,181)(H,140,189)(H,141,188)(H,142,187)(H,143,176)(H,144,177)(H,145,178)(H,146,182)(H,147,190)(H,148,179)(H,149,180)(H,150,184)(H,151,185)(H,152,186)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,191,192)/t63-,64-,65-,66+,67+,68+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,99-,100-,101-,102-,103-,104-/m0/s1

Standard InChI Key:  AHSXRERPRZGVCM-WFZLYCRASA-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: 2712.05

Molecular Weight (Monoisotopic): 2710.3742

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