ID: ALA2375367

Max Phase: Preclinical

Molecular Formula: C21H25ClN6O3S2

Molecular Weight: 472.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2ccc(S(N)(=O)=O)cc2)s1.Cl

Standard InChI:  InChI=1S/C21H24N6O3S2.ClH/c1-13(28)25-21-27-18(11-6-14-2-7-16(8-3-14)26-20(22)23)19(31-21)12-15-4-9-17(10-5-15)32(24,29)30;/h2-5,7-10H,6,11-12H2,1H3,(H4,22,23,26)(H2,24,29,30)(H,25,27,28);1H

Standard InChI Key:  SWROQLKQUYQHOP-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: 472.60

Molecular Weight (Monoisotopic): 472.1351

AlogP: 2.43

#Rotatable Bonds: 8

Polar Surface Area: 164.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.25

CX Basic pKa: 7.59

CX LogP: 2.37

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.25

Np Likeness Score: -1.20

References

1. Inoue T, Morita M, Tojo T, Nagashima A, Moritomo A, Imai K, Miyake H..  (2013)  Synthesis and SAR study of new thiazole derivatives as vascular adhesion protein-1 (VAP-1) inhibitors for the treatment of diabetic macular edema: part 2.,  21  (9): [PMID:23540955] [10.1016/j.bmc.2013.02.048]

Source

Source(1):

• Scientific Literature