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

ID: ALA4459940

Chembl Id: CHEMBL4459940

PubChem CID: 155527522

Max Phase: Preclinical

Molecular Formula: C25H32Cl2FN5OS

Molecular Weight: 467.61

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)Nc2nc(C3CCC3)c(CCN3CCCCC3)s2)cnn1-c1ccc(F)cc1.Cl.Cl

Standard InChI:  InChI=1S/C25H30FN5OS.2ClH/c1-17-21(16-27-31(17)20-10-8-19(26)9-11-20)24(32)29-25-28-23(18-6-5-7-18)22(33-25)12-15-30-13-3-2-4-14-30;;/h8-11,16,18H,2-7,12-15H2,1H3,(H,28,29,32);2*1H

Standard InChI Key:  PTSLZXLWTOUPMV-UHFFFAOYSA-N

Associated Targets(Human)

TRPV4 Tchem Transient receptor potential cation channel subfamily V member 4 (774 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Trpv4 Transient receptor potential cation channel subfamily V member 4 (137 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 467.61Molecular Weight (Monoisotopic): 467.2155AlogP: 5.32#Rotatable Bonds: 7
Polar Surface Area: 63.05Molecular Species: BASEHBA: 6HBD: 1
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.84CX Basic pKa: 8.56CX LogP: 5.40CX LogD: 4.22
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.51Np 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