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

ID: ALA3617206

Chembl Id: CHEMBL3617206

PubChem CID: 136094877

Max Phase: Preclinical

Molecular Formula: C12H13N3O3S

Molecular Weight: 279.32

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H13N3O3S/c1-2-5-13-11(17)8-9(16)12(18)15-10(14-8)7-4-3-6-19-7/h3-4,6,16H,2,5H2,1H3,(H,13,17)(H,14,15,18)

Standard InChI Key:  ALUPPRVCIAFOBK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3617206

   ---

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: 279.32

Molecular Weight (Monoisotopic): 279.0678

AlogP: 1.34

#Rotatable Bonds: 4

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: 7.12

CX Basic pKa: ┄

CX LogP: 0.93

CX LogD: 0.48

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.79

Np Likeness Score: -1.53

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