(rac)-7-Amino-4-(5-pyrimidyl)-5,7,8,9-tetrahydrobenzocyclohepten-6-one hydrochloride

ID: ALA3597466

Chembl Id: CHEMBL3597466

PubChem CID: 122183627

Max Phase: Preclinical

Molecular Formula: C15H16ClN3O

Molecular Weight: 253.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.NC1CCc2cccc(-c3cncnc3)c2CC1=O

Standard InChI:  InChI=1S/C15H15N3O.ClH/c16-14-5-4-10-2-1-3-12(13(10)6-15(14)19)11-7-17-9-18-8-11;/h1-3,7-9,14H,4-6,16H2;1H

Standard InChI Key:  ZCTNGZLQTMUMBG-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: 253.31

Molecular Weight (Monoisotopic): 253.1215

AlogP: 1.53

#Rotatable Bonds: 1

Polar Surface Area: 68.87

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: 1.44

CX LogD: 0.77

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: 0.07

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