5-(3-Chlorophenyl)-6-((3-fluorobenzyl)thio)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one

ID: ALA4210318

Chembl Id: CHEMBL4210318

PubChem CID: 132260031

Max Phase: Preclinical

Molecular Formula: C19H14ClFN4OS

Molecular Weight: 400.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ncc2c(=O)n(-c3cccc(Cl)c3)c(SCc3cccc(F)c3)nc21

Standard InChI:  InChI=1S/C19H14ClFN4OS/c1-24-17-16(10-22-24)18(26)25(15-7-3-5-13(20)9-15)19(23-17)27-11-12-4-2-6-14(21)8-12/h2-10H,11H2,1H3

Standard InChI Key:  VBFGXTXPUNYLRH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4210318

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 400.87

Molecular Weight (Monoisotopic): 400.0561

AlogP: 4.20

#Rotatable Bonds: 4

Polar Surface Area: 52.71

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.38

Np Likeness Score: -2.81

References

1. Huddle BC, Grimley E, Buchman CD, Chtcherbinine M, Debnath B, Mehta P, Yang K, Morgan CA, Li S, Felton J, Sun D, Mehta G, Neamati N, Buckanovich RJ, Hurley TD, Larsen SD..  (2018)  Structure-Based Optimization of a Novel Class of Aldehyde Dehydrogenase 1A (ALDH1A) Subfamily-Selective Inhibitors as Potential Adjuncts to Ovarian Cancer Chemotherapy.,  61  (19): [PMID:30221940] [10.1021/acs.jmedchem.8b00930]

Source

Source(1):

• Scientific Literature