ID: ALA5208013

Max Phase: Preclinical

Molecular Formula: C76H111N17O18

Molecular Weight: 1550.82

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C76H111N17O18/c1-43(2)36-51(65(100)82-42-63(98)99)85-71(106)57-25-16-34-92(57)76(111)58-26-17-35-93(58)74(109)50(28-30-60(78)95)84-61(96)40-80-66(101)53(38-46-18-9-7-10-19-46)86-70(105)56-24-15-33-91(56)73(108)49(27-29-59(77)94)83-62(97)41-81-69(104)55-23-14-32-90(55)75(110)54(39-47-20-11-8-12-21-47)88-68(103)52(37-44(3)4)87-72(107)64(45(5)6)89-67(102)48-22-13-31-79-48/h7-12,18-21,43-45,48-58,64,79H,13-17,22-42H2,1-6H3,(H2,77,94)(H2,78,95)(H,80,101)(H,81,104)(H,82,100)(H,83,97)(H,84,96)(H,85,106)(H,86,105)(H,87,107)(H,88,103)(H,89,102)(H,98,99)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-/m0/s1

Standard InChI Key:  XKZOMGAAUPUXSS-HBQBBNSBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1550.82

Molecular Weight (Monoisotopic): 1549.8293

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. Zhang X, Sun L, Meuser ME, Zalloum WA, Xu S, Huang T, Cherukupalli S, Jiang X, Ding X, Tao Y, Kang D, De Clercq E, Pannecouque C, Dick A, Cocklin S, Liu X, Zhan P..  (2021)  Design, synthesis, and mechanism study of dimerized phenylalanine derivatives as novel HIV-1 capsid inhibitors.,  226  [PMID:34592608] [10.1016/j.ejmech.2021.113848]

Source

Source(1):

• Scientific Literature