ID: ALA212225

Max Phase: Preclinical

Molecular Formula: C19H15ClN2O5S

Molecular Weight: 418.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(O)c(Cl)cc1/C=C1\S/C(=N/c2cccc(C(=O)O)c2)N(C)C1=O

Standard InChI:  InChI=1S/C19H15ClN2O5S/c1-22-17(24)16(8-11-7-13(20)14(23)9-15(11)27-2)28-19(22)21-12-5-3-4-10(6-12)18(25)26/h3-9,23H,1-2H3,(H,25,26)/b16-8-,21-19+

Standard InChI Key:  ICPWURUZEGNJQW-AYINJXBPSA-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: 418.86

Molecular Weight (Monoisotopic): 418.0390

AlogP: 3.99

#Rotatable Bonds: 4

Polar Surface Area: 99.43

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.89

CX Basic pKa: 2.57

CX LogP: 3.71

CX LogD: 0.55

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.73

Np Likeness Score: -1.09

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