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

ID: ALA3617286

Chembl Id: CHEMBL3617286

PubChem CID: 136094886

Max Phase: Preclinical

Molecular Formula: C21H28N4O4

Molecular Weight: 400.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCNC(=O)c1nc(-c2ccc(CN3CCOCC3)cc2)[nH]c(=O)c1O

Standard InChI:  InChI=1S/C21H28N4O4/c1-14(2)7-8-22-20(27)17-18(26)21(28)24-19(23-17)16-5-3-15(4-6-16)13-25-9-11-29-12-10-25/h3-6,14,26H,7-13H2,1-2H3,(H,22,27)(H,23,24,28)

Standard InChI Key:  DRIMKGJHOXRCIC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3617286

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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: 400.48

Molecular Weight (Monoisotopic): 400.2111

AlogP: 1.75

#Rotatable Bonds: 7

Polar Surface Area: 107.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.44

CX Basic pKa: 6.68

CX LogP: 1.12

CX LogD: 1.07

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -1.10

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