N-{4-Cyclobutyl-5-[2-(piperidin-1-yl)ethyl]-1,3-thiazol-2-yl}-1-(5-fluoropyridin-2-yl)-3-methyl-1H-pyrazole-4-carboxamide dihydrochloride

ID: ALA4465116

Chembl Id: CHEMBL4465116

PubChem CID: 155530853

Max Phase: Preclinical

Molecular Formula: C24H31Cl2FN6OS

Molecular Weight: 468.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2ccc(F)cn2)cc1C(=O)Nc1nc(C2CCC2)c(CCN2CCCCC2)s1.Cl.Cl

Standard InChI:  InChI=1S/C24H29FN6OS.2ClH/c1-16-19(15-31(29-16)21-9-8-18(25)14-26-21)23(32)28-24-27-22(17-6-5-7-17)20(33-24)10-13-30-11-3-2-4-12-30;;/h8-9,14-15,17H,2-7,10-13H2,1H3,(H,27,28,32);2*1H

Standard InChI Key:  MQLIWQBORGMEKD-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: 468.60

Molecular Weight (Monoisotopic): 468.2108

AlogP: 4.72

#Rotatable Bonds: 7

Polar Surface Area: 75.94

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.61

CX Basic pKa: 8.55

CX LogP: 4.71

CX LogD: 3.53

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -2.15

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