rac-N-(4-Chlorobenzyl)-N-methyl-5-(1-methylpiperidin-3-yl)-2,3-dihydro-1H-inden-1-amine

ID: ALA3765660

Chembl Id: CHEMBL3765660

PubChem CID: 127042121

Max Phase: Preclinical

Molecular Formula: C23H29ClN2

Molecular Weight: 368.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCCC(c2ccc3c(c2)CCC3N(C)Cc2ccc(Cl)cc2)C1

Standard InChI:  InChI=1S/C23H29ClN2/c1-25-13-3-4-20(16-25)18-7-11-22-19(14-18)8-12-23(22)26(2)15-17-5-9-21(24)10-6-17/h5-7,9-11,14,20,23H,3-4,8,12-13,15-16H2,1-2H3

Standard InChI Key:  UOBRTKRGDGOYCS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3765660

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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: 368.95

Molecular Weight (Monoisotopic): 368.2019

AlogP: 5.27

#Rotatable Bonds: 4

Polar Surface Area: 6.48

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.33

CX LogP: 5.35

CX LogD: 2.21

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -0.63

References

1. Keller M, Wolfgardt A, Müller C, Wilcken R, Böckler FM, Oliaro-Bosso S, Ferrante T, Balliano G, Bracher F..  (2016)  Arylpiperidines as a new class of oxidosqualene cyclase inhibitors.,  109  [PMID:26745812] [10.1016/j.ejmech.2015.12.025]

Source

Source(1):

• Scientific Literature