ID: ALA4783983

Max Phase: Preclinical

Molecular Formula: C31H30N4O4

Molecular Weight: 522.61

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1c(CNc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1

Standard InChI:  InChI=1S/C31H30N4O4/c1-21-25(8-5-9-28(21)24-6-3-2-4-7-24)17-34-27-11-10-26(18-35-29(19-36)31(37)38)30(13-27)39-20-23-12-22(14-32)15-33-16-23/h2-13,15-16,29,34-36H,17-20H2,1H3,(H,37,38)/t29-/m1/s1

Standard InChI Key:  VDWJLGFOIWCFQU-GDLZYMKVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 522.61

Molecular Weight (Monoisotopic): 522.2267

AlogP: 4.65

#Rotatable Bonds: 12

Polar Surface Area: 127.50

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 0.32

CX Basic pKa: 8.49

CX LogP: 1.62

CX LogD: 1.59

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -0.82

References

1. Guo J,Luo L,Wang Z,Hu N,Wang W,Xie F,Liang E,Yan X,Xiao J,Li S.  (2020)  Design, Synthesis, and Biological Evaluation of Linear Aliphatic Amine-Linked Triaryl Derivatives as Potent Small-Molecule Inhibitors of the Programmed Cell Death-1/Programmed Cell Death-Ligand 1 Interaction with Promising Antitumor Effects In Vivo.,  63  (22): [PMID:33186040] [10.1021/acs.jmedchem.0c01329]

Source

Source(1):

• Scientific Literature