2-(4-((dimethylamino)methyl)phenyl)-5-hydroxy-N-isopentyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide

ID: ALA3617287

Chembl Id: CHEMBL3617287

PubChem CID: 136094887

Max Phase: Preclinical

Molecular Formula: C19H26N4O3

Molecular Weight: 358.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCNC(=O)c1nc(-c2ccc(CN(C)C)cc2)[nH]c(=O)c1O

Standard InChI:  InChI=1S/C19H26N4O3/c1-12(2)9-10-20-18(25)15-16(24)19(26)22-17(21-15)14-7-5-13(6-8-14)11-23(3)4/h5-8,12,24H,9-11H2,1-4H3,(H,20,25)(H,21,22,26)

Standard InChI Key:  BUCBZUFRICFSOI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3617287

   ---

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: 358.44

Molecular Weight (Monoisotopic): 358.2005

AlogP: 1.98

#Rotatable Bonds: 7

Polar Surface Area: 98.32

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.33

CX Basic pKa: 8.87

CX LogP: 0.39

CX LogD: 0.30

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -0.91

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