5-hydroxy-N-isopentyl-2-(1-methylpiperidin-3-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide

ID: ALA3617290

Chembl Id: CHEMBL3617290

PubChem CID: 136094889

Max Phase: Preclinical

Molecular Formula: C16H26N4O3

Molecular Weight: 322.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCNC(=O)c1nc(C2CCCN(C)C2)[nH]c(=O)c1O

Standard InChI:  InChI=1S/C16H26N4O3/c1-10(2)6-7-17-15(22)12-13(21)16(23)19-14(18-12)11-5-4-8-20(3)9-11/h10-11,21H,4-9H2,1-3H3,(H,17,22)(H,18,19,23)

Standard InChI Key:  IPGCPBKEEVZCDW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3617290

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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: 322.41

Molecular Weight (Monoisotopic): 322.2005

AlogP: 1.06

#Rotatable Bonds: 5

Polar Surface Area: 98.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.43

CX Basic pKa: 8.21

CX LogP: -0.40

CX LogD: -0.51

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: -0.71

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