ID: ALA200805

Max Phase: Preclinical

Molecular Formula: C17H17N3O3

Molecular Weight: 311.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CC/N=C1\C=C(O)c2nc(-c3ccccc3)oc2C1=O

Standard InChI:  InChI=1S/C17H17N3O3/c1-20(2)9-8-18-12-10-13(21)14-16(15(12)22)23-17(19-14)11-6-4-3-5-7-11/h3-7,10,21H,8-9H2,1-2H3/b18-12+

Standard InChI Key:  WKTCNLIXKZVKGR-LDADJPATSA-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: 311.34

Molecular Weight (Monoisotopic): 311.1270

AlogP: 2.44

#Rotatable Bonds: 4

Polar Surface Area: 78.93

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.73

CX Basic pKa: 8.35

CX LogP: -0.05

CX LogD: -0.07

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.94

Np Likeness Score: -0.30

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