N-(7-Chloro-2,3-dihydro-1H-inden-4-yl)-4-methylpyrrolidin-2-imine Hydrochloride

ID: ALA3408293

Chembl Id: CHEMBL3408293

PubChem CID: 89964724

Max Phase: Preclinical

Molecular Formula: C14H18Cl2N2

Molecular Weight: 248.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CN/C(=N\c2ccc(Cl)c3c2CCC3)C1.Cl

Standard InChI:  InChI=1S/C14H17ClN2.ClH/c1-9-7-14(16-8-9)17-13-6-5-12(15)10-3-2-4-11(10)13;/h5-6,9H,2-4,7-8H2,1H3,(H,16,17);1H

Standard InChI Key:  DUWAMJPDFXKTFK-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: 248.76

Molecular Weight (Monoisotopic): 248.1080

AlogP: 3.68

#Rotatable Bonds: 1

Polar Surface Area: 24.39

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.48

CX LogP: 3.65

CX LogD: 2.55

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.81

Np Likeness Score: -0.30

References

1. Gasparik V, Greney H, Schann S, Feldman J, Fellmann L, Ehrhardt JD, Bousquet P..  (2015)  Synthesis and biological evaluation of 2-aryliminopyrrolidines as selective ligands for I1 imidazoline receptors: discovery of new sympatho-inhibitory hypotensive agents with potential beneficial effects in metabolic syndrome.,  58  (2): [PMID:25521963] [10.1021/jm501456p]

Source

Source(1):

• Scientific Literature