methyl 4-((4-((3-(4-(aminomethyl)phenyl)-2-methyl-7-oxo-2H-pyrazolo[4,3-d]pyrimidin-6(7H)-yl)methyl)-4-hydroxypiperidin-1-yl)methyl)-3-chlorobenzoate bis(trifluoroacetic acid)salt

ID: ALA4762640

Chembl Id: CHEMBL4762640

PubChem CID: 162659345

Max Phase: Preclinical

Molecular Formula: C32H33ClF6N6O8

Molecular Weight: 551.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c(Cl)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C28H31ClN6O4.2C2HF3O2/c1-33-25(19-5-3-18(14-30)4-6-19)23-24(32-33)26(36)35(17-31-23)16-28(38)9-11-34(12-10-28)15-21-8-7-20(13-22(21)29)27(37)39-2;2*3-2(4,5)1(6)7/h3-8,13,17,38H,9-12,14-16,30H2,1-2H3;2*(H,6,7)

Standard InChI Key:  WZRJDCAJOKOZRD-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

Calculated Properties

Molecular Weight: 551.05

Molecular Weight (Monoisotopic): 550.2095

AlogP: 2.72

#Rotatable Bonds: 7

Polar Surface Area: 128.50

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.23

CX LogP: 2.05

CX LogD: -0.05

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.34

Np Likeness Score: -0.91

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