ID: ALA2059068

Max Phase: Preclinical

Molecular Formula: C16H14N2O3

Molecular Weight: 282.30

Molecule Type: Small molecule

Representations

Synonyms (1): ZINC 00035263
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cn1c(COc2ccccc2C(=O)O)nc2ccccc21

Standard InChI:  InChI=1S/C16H14N2O3/c1-18-13-8-4-3-7-12(13)17-15(18)10-21-14-9-5-2-6-11(14)16(19)20/h2-9H,10H2,1H3,(H,19,20)

Standard InChI Key:  QUUVEEJIGXHAME-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: 282.30

Molecular Weight (Monoisotopic): 282.1004

AlogP: 2.85

#Rotatable Bonds: 4

Polar Surface Area: 64.35

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.62

CX Basic pKa: 4.47

CX LogP: 1.85

CX LogD: -0.51

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -1.29

References

1. Lavecchia A, Di Giovanni C, Pesapane A, Montuori N, Ragno P, Martucci NM, Masullo M, De Vendittis E, Novellino E..  (2012)  Discovery of new inhibitors of Cdc25B dual specificity phosphatases by structure-based virtual screening.,  55  (9): [PMID:22524450] [10.1021/jm201624h]

Source

Source(1):

• Scientific Literature