ID: ALA2057830

Max Phase: Preclinical

Molecular Formula: C18H12N4O4S

Molecular Weight: 380.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2SC(c3ccc(O)cc3)=NN12

Standard InChI:  InChI=1S/C18H12N4O4S/c19-15-12(7-9-1-6-13(24)14(25)8-9)16(26)20-18-22(15)21-17(27-18)10-2-4-11(23)5-3-10/h1-8,19,23-25H/b12-7+,19-15?

Standard InChI Key:  FKGLDYLQFIXPLH-CRKOOCFNSA-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: 380.39

Molecular Weight (Monoisotopic): 380.0579

AlogP: 2.47

#Rotatable Bonds: 2

Polar Surface Area: 129.57

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.34

CX Basic pKa:

CX LogP: 2.91

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -0.70

References

1. Park H, Lee S, Hong S..  (2012)  Discovery of MEK/PI3K dual inhibitor via structure-based virtual screening.,  22  (15): [PMID:22771009] [10.1016/j.bmcl.2012.06.041]

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