ID: ALA2376164

Max Phase: Preclinical

Molecular Formula: C23H28ClN5O3S2

Molecular Weight: 485.64

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H27N5O3S2.ClH/c1-15(29)26-23-28-20(13-7-16-3-9-18(10-4-16)27-22(24)25)21(32-23)14-8-17-5-11-19(12-6-17)33(2,30)31;/h3-6,9-12H,7-8,13-14H2,1-2H3,(H4,24,25,27)(H,26,28,29);1H

Standard InChI Key:  XWQBKPKNBLQEEP-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: 485.64

Molecular Weight (Monoisotopic): 485.1555

AlogP: 3.38

#Rotatable Bonds: 9

Polar Surface Area: 138.03

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.27

CX Basic pKa: 7.60

CX LogP: 3.06

CX LogD: 2.91

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -1.10

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