ID: ALA6324

Max Phase: Preclinical

Molecular Formula: C22H18N2OS2

Molecular Weight: 390.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(Sc2cncc3sc(/C=N/OCc4ccccc4)cc23)cc1

Standard InChI:  InChI=1S/C22H18N2OS2/c1-16-7-9-18(10-8-16)26-21-13-23-14-22-20(21)11-19(27-22)12-24-25-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3/b24-12+

Standard InChI Key:  KWCKGBDQLUCVPZ-WYMPLXKRSA-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: 390.53

Molecular Weight (Monoisotopic): 390.0861

AlogP: 6.31

#Rotatable Bonds: 6

Polar Surface Area: 34.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.32

CX LogP: 6.29

CX LogD: 6.29

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.29

Np Likeness Score: -1.26

References

1. Stewart AO, Bhatia PA, McCarty CM, Patel MV, Staeger MA, Arendsen DL, Gunawardana IW, Melcher LM, Zhu GD, Boyd SA, Fry DG, Cool BL, Kifle L, Lartey K, Marsh KC, Kempf-Grote AJ, Kilgannon P, Wisdom W, Meyer J, Gallatin WM, Okasinski GF..  (2001)  Discovery of inhibitors of cell adhesion molecule expression in human endothelial cells. 1. Selective inhibition of ICAM-1 and E-selectin expression.,  44  (6): [PMID:11300880] [10.1021/jm000452m]

Source

Source(1):

• Scientific Literature