3,5-Dimethoxy-N-[5-(4-methylpiperazin-1-yl)-4-phenyl-1,3-thiazol-2-yl]benzamide dihydrochloride

ID: ALA4553265

Chembl Id: CHEMBL4553265

PubChem CID: 155555681

Max Phase: Preclinical

Molecular Formula: C23H28Cl2N4O3S

Molecular Weight: 438.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(N3CCN(C)CC3)s2)c1.Cl.Cl

Standard InChI:  InChI=1S/C23H26N4O3S.2ClH/c1-26-9-11-27(12-10-26)22-20(16-7-5-4-6-8-16)24-23(31-22)25-21(28)17-13-18(29-2)15-19(14-17)30-3;;/h4-8,13-15H,9-12H2,1-3H3,(H,24,25,28);2*1H

Standard InChI Key:  YGUQEULFWZZJPN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 438.55

Molecular Weight (Monoisotopic): 438.1726

AlogP: 3.83

#Rotatable Bonds: 6

Polar Surface Area: 66.93

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.94

CX Basic pKa: 7.29

CX LogP: 4.25

CX LogD: 4.00

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -1.33

References

1. Sami Y, Morita M, Kubota H, Hirabayashi R, Seo R, Nakagawa N..  (2019)  Discovery of a novel orally active TRPV4 inhibitor: Part 1. Optimization from an HTS hit.,  27  (17): [PMID:31327678] [10.1016/j.bmc.2019.05.041]

Source

Source(1):

• Scientific Literature