ID: ALA4748886

Max Phase: Preclinical

Molecular Formula: C37H41Cl3N4O3

Molecular Weight: 623.20

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCN)cc2Cl)cccc1-c1ccccc1.Cl.Cl

Standard InChI:  InChI=1S/C37H39ClN4O3.2ClH/c1-26-30(13-8-14-32(26)29-11-3-2-4-12-29)25-45-36-21-35(44-24-28-10-7-9-27(19-28)22-40)31(20-33(36)38)23-42-18-6-5-15-34(42)37(43)41-17-16-39;;/h2-4,7-14,19-21,34H,5-6,15-18,23-25,39H2,1H3,(H,41,43);2*1H

Standard InChI Key:  OUADRWVTCFSKMB-UHFFFAOYSA-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: 623.20

Molecular Weight (Monoisotopic): 622.2711

AlogP: 6.77

#Rotatable Bonds: 12

Polar Surface Area: 100.61

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.16

CX LogP: 6.83

CX LogD: 5.07

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.18

Np Likeness Score: -1.05

References

1. Cheng B,Wang W,Niu X,Ren Y,Liu T,Cao H,Wang S,Tu Y,Chen J,Liu S,Yang X,Chen J.  (2020)  Discovery of Novel and Highly Potent Resorcinol Dibenzyl Ether-Based PD-1/PD-L1 Inhibitors with Improved Drug-like and Pharmacokinetic Properties for Cancer Treatment.,  63  (24): [PMID:33264007] [10.1021/acs.jmedchem.0c01684]

Source

Source(1):

• Scientific Literature