5-hydroxy-6-(pyrrolidine-1-carbonyl)-2-(thiophen-2-yl)pyrimidin-4(3H)-one

ID: ALA3617208

Chembl Id: CHEMBL3617208

PubChem CID: 136094879

Max Phase: Preclinical

Molecular Formula: C13H13N3O3S

Molecular Weight: 291.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1nc(-c2cccs2)[nH]c(=O)c1O)N1CCCC1

Standard InChI:  InChI=1S/C13H13N3O3S/c17-10-9(13(19)16-5-1-2-6-16)14-11(15-12(10)18)8-4-3-7-20-8/h3-4,7,17H,1-2,5-6H2,(H,14,15,18)

Standard InChI Key:  SWLZASQLUKMKPC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3617208

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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: 291.33

Molecular Weight (Monoisotopic): 291.0678

AlogP: 1.44

#Rotatable Bonds: 2

Polar Surface Area: 86.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.10

CX Basic pKa: ┄

CX LogP: 0.68

CX LogD: 0.21

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: -1.54

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