12N-p-chlorobenzyl aloperine

ID: ALA4205951

Chembl Id: CHEMBL4205951

PubChem CID: 145978324

Max Phase: Preclinical

Molecular Formula: C22H29ClN2

Molecular Weight: 356.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(CN2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1

Standard InChI:  InChI=1S/C22H29ClN2/c23-20-8-6-16(7-9-20)14-25-11-3-4-17-12-18-13-19(22(17)25)15-24-10-2-1-5-21(18)24/h6-9,12,18-19,21-22H,1-5,10-11,13-15H2/t18-,19+,21+,22+/m0/s1

Standard InChI Key:  ILFAKZXXQRDCHB-YVNJGZBMSA-N

Alternative Forms

1. Parent:

   

   ALA4205951

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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: 356.94

Molecular Weight (Monoisotopic): 356.2019

AlogP: 4.74

#Rotatable Bonds: 2

Polar Surface Area: 6.48

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.76

CX LogP: 4.36

CX LogD: 2.88

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: 0.26

References

1. Zhang X, Liu Q, Zhang N, Li QQ, Liu ZD, Li YH, Gao LM, Wang YC, Deng HB, Song DQ..  (2018)  Discovery and evolution of aloperine derivatives as novel anti-filovirus agents through targeting entry stage.,  149  [PMID:29494844] [10.1016/j.ejmech.2018.02.061]

Source

Source(1):

• Scientific Literature