6-((1-(2-chloro-4-(furan-2-yl)benzyl)-4-hydroxypiperidin-4-yl)methyl)-3-(4-(((2-hydroxyethyl)amino)methyl)phenyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one dihydrochloride

ID: ALA5200808

Chembl Id: CHEMBL5200808

PubChem CID: 168290181

Max Phase: Preclinical

Molecular Formula: C32H37Cl3N6O4

Molecular Weight: 603.12

Names and Identifiers

Canonical SMILES:  Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(CNCCO)cc1

Standard InChI:  InChI=1S/C32H35ClN6O4.2ClH/c1-37-30(23-6-4-22(5-7-23)18-34-12-15-40)28-29(36-37)31(41)39(21-35-28)20-32(42)10-13-38(14-11-32)19-25-9-8-24(17-26(25)33)27-3-2-16-43-27;;/h2-9,16-17,21,34,40,42H,10-15,18-20H2,1H3;2*1H

Standard InChI Key:  MAEGWEJGOPMFAP-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

Calculated Properties

Molecular Weight: 603.12

Molecular Weight (Monoisotopic): 602.2408

AlogP: 3.82

#Rotatable Bonds: 10

Polar Surface Area: 121.58

Molecular Species: BASE

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.81

CX LogP: 2.49

CX LogD: 0.59

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: -1.04

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