2-(7-(2-fluorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylthio)acetamide

ID: ALA3416560

Chembl Id: CHEMBL3416560

PubChem CID: 1265638

Max Phase: Preclinical

Molecular Formula: C16H16FN5O3S

Molecular Weight: 377.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2c(nc(SCC(N)=O)n2Cc2ccccc2F)n(C)c1=O

Standard InChI:  InChI=1S/C16H16FN5O3S/c1-20-13-12(14(24)21(2)16(20)25)22(15(19-13)26-8-11(18)23)7-9-5-3-4-6-10(9)17/h3-6H,7-8H2,1-2H3,(H2,18,23)

Standard InChI Key:  AZWGMJHFQRKKDS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3416560

   2-({7-[(2-Fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-YL}sulfanyl)acetamide

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: 377.40

Molecular Weight (Monoisotopic): 377.0958

AlogP: 0.20

#Rotatable Bonds: 5

Polar Surface Area: 104.91

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.99

CX LogD: 0.99

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: -2.31

References

1. Morgan CA, Hurley TD..  (2015)  Characterization of two distinct structural classes of selective aldehyde dehydrogenase 1A1 inhibitors.,  58  (4): [PMID:25634381] [10.1021/jm501900s]

Source

Source(1):

• Scientific Literature