ID: ALA425782

Max Phase: Preclinical

Molecular Formula: C20H17BrN2O5S

Molecular Weight: 477.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)c(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Br

Standard InChI:  InChI=1S/C20H17BrN2O5S/c1-23-18(24)17(9-12-8-14(21)16(28-3)10-15(12)27-2)29-20(23)22-13-6-4-11(5-7-13)19(25)26/h4-10H,1-3H3,(H,25,26)/b17-9-,22-20+

Standard InChI Key:  GVXOQTRNZPTULG-PAFNDRTPSA-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: 477.34

Molecular Weight (Monoisotopic): 476.0042

AlogP: 4.40

#Rotatable Bonds: 5

Polar Surface Area: 88.43

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.08

CX Basic pKa: 2.35

CX LogP: 4.11

CX LogD: 1.12

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: -1.10

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