ID: ALA382593

Max Phase: Preclinical

Molecular Formula: C13H17N3O3

Molecular Weight: 263.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1nc2c(o1)C(=O)C(NCCN(C)C)=CC2=O

Standard InChI:  InChI=1S/C13H17N3O3/c1-4-10-15-11-9(17)7-8(12(18)13(11)19-10)14-5-6-16(2)3/h7,14H,4-6H2,1-3H3

Standard InChI Key:  SRILEEXJDSPVHB-UHFFFAOYSA-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: 263.30

Molecular Weight (Monoisotopic): 263.1270

AlogP: 0.65

#Rotatable Bonds: 5

Polar Surface Area: 75.44

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.41

CX LogP: -0.14

CX LogD: -0.45

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: -0.13

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