5-hydroxy-N-methyl-6-oxo-2-(thiophen-2-yl)-1,6-dihydropyrimidine-4-carboxamide

ID: ALA3617205

Chembl Id: CHEMBL3617205

PubChem CID: 136094876

Max Phase: Preclinical

Molecular Formula: C10H9N3O3S

Molecular Weight: 251.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O

Standard InChI:  InChI=1S/C10H9N3O3S/c1-11-9(15)6-7(14)10(16)13-8(12-6)5-3-2-4-17-5/h2-4,14H,1H3,(H,11,15)(H,12,13,16)

Standard InChI Key:  MAOSMWFVKCTXKC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3617205

   ---

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: 251.27

Molecular Weight (Monoisotopic): 251.0365

AlogP: 0.56

#Rotatable Bonds: 2

Polar Surface Area: 95.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.06

CX Basic pKa: ┄

CX LogP: 0.06

CX LogD: -0.45

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.73

Np Likeness Score: -1.32

References

1. Chapman TM, Wallace C, Gillen KJ, Bakrania P, Khurana P, Coombs PJ, Fox S, Bureau EA, Brownlees J, Melton DW, Saxty B..  (2015)  N-Hydroxyimides and hydroxypyrimidinones as inhibitors of the DNA repair complex ERCC1-XPF.,  25  (19): [PMID:26321360] [10.1016/j.bmcl.2015.08.024]

Source

Source(1):

• Scientific Literature