N-(3-hydroxy-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-8-yl)acetamide

ID: ALA3617199

Chembl Id: CHEMBL3617199

PubChem CID: 122190088

Max Phase: Preclinical

Molecular Formula: C10H9N3O4

Molecular Weight: 235.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cccc2c(=O)n(O)c(=O)[nH]c12

Standard InChI:  InChI=1S/C10H9N3O4/c1-5(14)11-7-4-2-3-6-8(7)12-10(16)13(17)9(6)15/h2-4,17H,1H3,(H,11,14)(H,12,16)

Standard InChI Key:  PNYRIQYCYVJQLL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3617199

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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: 235.20

Molecular Weight (Monoisotopic): 235.0593

AlogP: -0.11

#Rotatable Bonds: 1

Polar Surface Area: 104.19

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.29

CX Basic pKa: ┄

CX LogP: 0.63

CX LogD: -1.29

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.60

Np Likeness Score: -0.68

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