ID: ALA213945

Max Phase: Preclinical

Molecular Formula: C15H11N3O3S

Molecular Weight: 313.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc(C(=O)Nc2nc3ccc(C(=O)O)cc3s2)cc1

Standard InChI:  InChI=1S/C15H11N3O3S/c16-10-4-1-8(2-5-10)13(19)18-15-17-11-6-3-9(14(20)21)7-12(11)22-15/h1-7H,16H2,(H,20,21)(H,17,18,19)

Standard InChI Key:  XDSIWTHGONQBHK-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: 313.34

Molecular Weight (Monoisotopic): 313.0521

AlogP: 2.83

#Rotatable Bonds: 3

Polar Surface Area: 105.31

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.66

CX Basic pKa: 2.58

CX LogP: 2.48

CX LogD: -0.62

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: -1.73

References

1. Dayam R, Aiello F, Deng J, Wu Y, Garofalo A, Chen X, Neamati N..  (2006)  Discovery of small molecule integrin alphavbeta3 antagonists as novel anticancer agents.,  49  (15): [PMID:16854058] [10.1021/jm051296s]

Source

Source(1):

• Scientific Literature