ID: ALA2376165

Max Phase: Preclinical

Molecular Formula: C23H26ClN5O3S

Molecular Weight: 451.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ccc(Cc2sc(NC(C)=O)nc2CCc2ccc(NC(=N)N)cc2)cc1.Cl

Standard InChI:  InChI=1S/C23H25N5O3S.ClH/c1-14(29)26-23-28-19(12-7-15-5-10-18(11-6-15)27-22(24)25)20(32-23)13-16-3-8-17(9-4-16)21(30)31-2;/h3-6,8-11H,7,12-13H2,1-2H3,(H4,24,25,27)(H,26,28,29);1H

Standard InChI Key:  HMSKDVCROBBOSX-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: 451.55

Molecular Weight (Monoisotopic): 451.1678

AlogP: 3.57

#Rotatable Bonds: 8

Polar Surface Area: 130.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.25

CX Basic pKa: 7.59

CX LogP: 3.77

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.24

Np Likeness Score: -0.84

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