ID: ALA4792711

Max Phase: Preclinical

Molecular Formula: C32H31N3O4

Molecular Weight: 521.62

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1c(CNc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1

Standard InChI:  InChI=1S/C32H31N3O4/c1-22-26(11-6-12-29(22)25-9-3-2-4-10-25)18-34-28-14-13-27(19-35-30(20-36)32(37)38)31(16-28)39-21-24-8-5-7-23(15-24)17-33/h2-16,30,34-36H,18-21H2,1H3,(H,37,38)/t30-/m1/s1

Standard InChI Key:  HWLMUXYCTGZUML-SSEXGKCCSA-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: 521.62

Molecular Weight (Monoisotopic): 521.2315

AlogP: 5.26

#Rotatable Bonds: 12

Polar Surface Area: 114.61

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 0.75

CX Basic pKa: 8.49

CX LogP: 2.84

CX LogD: 2.81

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -0.81

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