ID: ALA1254362

Max Phase: Preclinical

Molecular Formula: C19H14N2O4

Molecular Weight: 334.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(Cc1ccc2oc3cc(=O)c4ccccc4c-3nc2c1)C(=O)O

Standard InChI:  InChI=1S/C19H14N2O4/c20-13(19(23)24)7-10-5-6-16-14(8-10)21-18-12-4-2-1-3-11(12)15(22)9-17(18)25-16/h1-6,8-9,13H,7,20H2,(H,23,24)

Standard InChI Key:  NSKWMQYYDIHNHO-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: 334.33

Molecular Weight (Monoisotopic): 334.0954

AlogP: 2.40

#Rotatable Bonds: 3

Polar Surface Area: 106.42

Molecular Species: ZWITTERION

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.28

CX Basic pKa: 9.43

CX LogP: -0.15

CX LogD: -0.15

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.44

Np Likeness Score: 0.22

References

1. Homan KT, Balasubramaniam D, Zabell AP, Wiest O, Helquist P, Stauffacher CV..  (2010)  Identification of novel inhibitors for a low molecular weight protein tyrosine phosphatase via virtual screening.,  18  (14): [PMID:20538467] [10.1016/j.bmc.2010.04.050]

Source

Source(1):

• Scientific Literature