(R)-3-(4-(aminomethyl)phenyl)-6-((4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one trifluoroacetic acid salt

ID: ALA4750176

Chembl Id: CHEMBL4750176

PubChem CID: 162651108

Max Phase: Preclinical

Molecular Formula: C31H35F3N6O5

Molecular Weight: 514.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CN)cc4)n(C)nc3c2=O)CC1)c1ccccc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C29H34N6O3.C2HF3O2/c1-20(22-6-4-3-5-7-22)16-24(36)34-14-12-29(38,13-15-34)18-35-19-31-25-26(28(35)37)32-33(2)27(25)23-10-8-21(17-30)9-11-23;3-2(4,5)1(6)7/h3-11,19-20,38H,12-18,30H2,1-2H3;(H,6,7)/t20-;/m1./s1

Standard InChI Key:  ZOVBRGGTLZSFEQ-VEIFNGETSA-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

Calculated Properties

Molecular Weight: 514.63

Molecular Weight (Monoisotopic): 514.2692

AlogP: 2.80

#Rotatable Bonds: 7

Polar Surface Area: 119.27

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.23

CX LogP: 1.51

CX LogD: -0.30

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -0.70

References

1. Li M,Liu S,Chen H,Zhou X,Zhou J,Zhou S,Yuan H,Xu QL,Liu J,Cheng K,Sun H,Wang Y,Chen C,Wen X.  (2020)  N-benzylpiperidinol derivatives as novel USP7 inhibitors: Structure-activity relationships and X-ray crystallographic studies.,  199  [PMID:32497973] [10.1016/j.ejmech.2020.112279]

Source

Source(1):

• Scientific Literature