ID: ALA200331

Max Phase: Preclinical

Molecular Formula: C13H17N3O2

Molecular Weight: 247.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CC/N=C1\C=C(O)c2cn(C)cc2C1=O

Standard InChI:  InChI=1S/C13H17N3O2/c1-15(2)5-4-14-11-6-12(17)9-7-16(3)8-10(9)13(11)18/h6-8,17H,4-5H2,1-3H3/b14-11+

Standard InChI Key:  MYKXJOBHAFNXOO-SDNWHVSQSA-N

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

Properties

Molecular Weight: 247.30

Molecular Weight (Monoisotopic): 247.1321

AlogP: 1.12

#Rotatable Bonds: 3

Polar Surface Area: 57.83

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.03

CX Basic pKa: 8.35

CX LogP: -0.76

CX LogD: -0.76

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.87

Np Likeness Score: 0.19

References

1. Lavergne O, Fernandes AC, Bréhu L, Sidhu A, Brézak MC, Prévost G, Ducommun B, Contour-Galcera MO..  (2006)  Synthesis and biological evaluation of novel heterocyclic quinones as inhibitors of the dual specificity protein phosphatase CDC25C.,  16  (1): [PMID:16216500] [10.1016/j.bmcl.2005.09.030]

Source

Source(1):

• Scientific Literature