ID: ALA5169772

Max Phase: Preclinical

Molecular Formula: C28H31Cl3N8O3

Molecular Weight: 561.05

Representations

Canonical SMILES:  Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ncon5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1

Standard InChI:  InChI=1S/C28H29ClN8O3.2ClH/c1-35-25(19-4-2-18(13-30)3-5-19)23-24(33-35)27(38)37(16-31-23)15-28(39)8-10-36(11-9-28)14-21-7-6-20(12-22(21)29)26-32-17-40-34-26;;/h2-7,12,16-17,39H,8-11,13-15,30H2,1H3;2*1H

Standard InChI Key:  BFLXUOIESJEBLX-UHFFFAOYSA-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: 561.05

Molecular Weight (Monoisotopic): 560.2051

AlogP: 2.99

#Rotatable Bonds: 7

Polar Surface Area: 141.12

Molecular Species: BASE

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.23

CX LogP: 1.78

CX LogD: -0.50

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.31

Np Likeness Score: -1.13

References

1. Li X, Yang S, Zhang H, Liu X, Gao Y, Chen Y, Liu L, Wang D, Liang Z, Liu S, Dai L, Xu Q, Yuan H, Chen C, Sun H, Wen X..  (2022)  Discovery of Orally Bioavailable N-Benzylpiperidinol Derivatives as Potent and Selective USP7 Inhibitors with In Vivo Antitumor Immunity Activity against Colon Cancer.,  65  (24.0): [PMID:36454192] [10.1021/acs.jmedchem.2c01444]

Source

Source(1):

• Scientific Literature