(rac)-7-Amino-4-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-5,7,8,9-tetrahydrobenzocyclohepten-6-one hydrochloride

ID: ALA3597455

Chembl Id: CHEMBL3597455

PubChem CID: 122183605

Max Phase: Preclinical

Molecular Formula: C16H17ClF3N3O

Molecular Weight: 323.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cn1nc(C(F)(F)F)cc1-c1cccc2c1CC(=O)C(N)CC2

Standard InChI:  InChI=1S/C16H16F3N3O.ClH/c1-22-13(8-15(21-22)16(17,18)19)10-4-2-3-9-5-6-12(20)14(23)7-11(9)10;/h2-4,8,12H,5-7,20H2,1H3;1H

Standard InChI Key:  QIDLKDYESIAVDT-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

Calculated Properties

Molecular Weight: 323.32

Molecular Weight (Monoisotopic): 323.1245

AlogP: 2.49

#Rotatable Bonds: 1

Polar Surface Area: 60.91

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.96

CX LogP: 2.97

CX LogD: 2.31

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.82

Np Likeness Score: -0.44

References

1. Revelant G, Al-Lakkis-Wehbe M, Schmitt M, Alavi S, Schmitt C, Roux L, Al-Masri M, Schifano-Faux N, Maiereanu C, Tarnus C, Albrecht S..  (2015)  Exploring S1 plasticity and probing S1' subsite of mammalian aminopeptidase N/CD13 with highly potent and selective aminobenzosuberone inhibitors.,  23  (13): [PMID:25982416] [10.1016/j.bmc.2015.04.066]

Source

Source(1):

• Scientific Literature