ID: ALA399586

Max Phase: Preclinical

Molecular Formula: C15H11N3O4

Molecular Weight: 297.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(=O)/C(=C\c2cccn2-c2ccc(C(=O)O)cc2)N1

Standard InChI:  InChI=1S/C15H11N3O4/c19-13-12(16-15(22)17-13)8-11-2-1-7-18(11)10-5-3-9(4-6-10)14(20)21/h1-8H,(H,20,21)(H2,16,17,19,22)/b12-8+

Standard InChI Key:  WMOKBKUDIRNAKD-XYOKQWHBSA-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: 297.27

Molecular Weight (Monoisotopic): 297.0750

AlogP: 1.36

#Rotatable Bonds: 3

Polar Surface Area: 100.43

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.64

CX Basic pKa:

CX LogP: 1.22

CX LogD: -1.85

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.59

Np Likeness Score: -0.92

References

1. Park H, Jung SK, Jeong DG, Ryu SE, Kim SJ..  (2008)  Discovery of novel PRL-3 inhibitors based on the structure-based virtual screening.,  18  (7): [PMID:18358718] [10.1016/j.bmcl.2008.03.013]

2. Park H, Chien PN, Ryu SE..  (2012)  Discovery of potent inhibitors of receptor protein tyrosine phosphatase sigma through the structure-based virtual screening.,  22  (20): [PMID:22989533] [10.1016/j.bmcl.2012.08.081]

Source

Source(1):

• Scientific Literature