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

ID: ALA3617209

Chembl Id: CHEMBL3617209

PubChem CID: 136094880

Max Phase: Preclinical

Molecular Formula: C13H15N3O3S

Molecular Weight: 293.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)NC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O

Standard InChI:  InChI=1S/C13H15N3O3S/c1-3-7(2)14-12(18)9-10(17)13(19)16-11(15-9)8-5-4-6-20-8/h4-7,17H,3H2,1-2H3,(H,14,18)(H,15,16,19)

Standard InChI Key:  VHPLAPYKPDNJDR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3617209

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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: 293.35

Molecular Weight (Monoisotopic): 293.0834

AlogP: 1.73

#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: 7.14

CX Basic pKa: ┄

CX LogP: 1.35

CX LogD: 0.92

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.80

Np Likeness Score: -1.57

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