(rac)-7-Amino-4-(3-(cyclopropylcarbamoyl)phenyl)-5,7,8,9-tetrahydrobenzocyclohepten-6-one hydrochloride

ID: ALA3597450

Chembl Id: CHEMBL3597450

PubChem CID: 122183596

Max Phase: Preclinical

Molecular Formula: C21H23ClN2O2

Molecular Weight: 334.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.NC1CCc2cccc(-c3cccc(C(=O)NC4CC4)c3)c2CC1=O

Standard InChI:  InChI=1S/C21H22N2O2.ClH/c22-19-10-7-13-3-2-6-17(18(13)12-20(19)24)14-4-1-5-15(11-14)21(25)23-16-8-9-16;/h1-6,11,16,19H,7-10,12,22H2,(H,23,25);1H

Standard InChI Key:  RGZJHAMUJURVBR-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: 334.42

Molecular Weight (Monoisotopic): 334.1681

AlogP: 2.63

#Rotatable Bonds: 3

Polar Surface Area: 72.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.96

CX LogP: 2.90

CX LogD: 2.24

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.85

Np Likeness Score: -0.28

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