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

ID: ALA3617282

Chembl Id: CHEMBL3617282

PubChem CID: 136094882

Max Phase: Preclinical

Molecular Formula: C13H14N4O4S

Molecular Weight: 322.35

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H14N4O4S/c1-7(18)14-4-5-15-12(20)9-10(19)13(21)17-11(16-9)8-3-2-6-22-8/h2-3,6,19H,4-5H2,1H3,(H,14,18)(H,15,20)(H,16,17,21)

Standard InChI Key:  ALUVCLPPWQSXKB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3617282

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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: 322.35

Molecular Weight (Monoisotopic): 322.0736

AlogP: 0.07

#Rotatable Bonds: 5

Polar Surface Area: 124.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.09

CX Basic pKa: ┄

CX LogP: -0.92

CX LogD: -1.40

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.58

Np Likeness Score: -1.26

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