5-hydroxy-N-isopentyl-6-oxo-2-(piperidin-2-yl)-1,6-dihydropyrimidine-4-carboxamide

ID: ALA3617288

Chembl Id: CHEMBL3617288

PubChem CID: 136094888

Max Phase: Preclinical

Molecular Formula: C15H24N4O3

Molecular Weight: 308.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCNC(=O)c1nc(C2CCCCN2)[nH]c(=O)c1O

Standard InChI:  InChI=1S/C15H24N4O3/c1-9(2)6-8-17-14(21)11-12(20)15(22)19-13(18-11)10-5-3-4-7-16-10/h9-10,16,20H,3-8H2,1-2H3,(H,17,21)(H,18,19,22)

Standard InChI Key:  KVBUWUQGKUGKGO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3617288

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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: 308.38

Molecular Weight (Monoisotopic): 308.1848

AlogP: 1.07

#Rotatable Bonds: 5

Polar Surface Area: 107.11

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.95

CX Basic pKa: 8.03

CX LogP: -0.41

CX LogD: -0.30

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.65

Np Likeness Score: -0.22

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