12N-3',4'-dichlorobenzyl aloperine

ID: ALA4207565

Chembl Id: CHEMBL4207565

PubChem CID: 145976695

Max Phase: Preclinical

Molecular Formula: C22H28Cl2N2

Molecular Weight: 391.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(CN2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1Cl

Standard InChI:  InChI=1S/C22H28Cl2N2/c23-19-7-6-15(10-20(19)24)13-26-9-3-4-16-11-17-12-18(22(16)26)14-25-8-2-1-5-21(17)25/h6-7,10-11,17-18,21-22H,1-5,8-9,12-14H2/t17-,18+,21+,22+/m0/s1

Standard InChI Key:  HSPHOMCRDGLVMJ-XHIHJMKYSA-N

Alternative Forms

1. Parent:

   

   ALA4207565

   ---

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: 391.39

Molecular Weight (Monoisotopic): 390.1630

AlogP: 5.39

#Rotatable Bonds: 2

Polar Surface Area: 6.48

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.66

CX LogP: 4.97

CX LogD: 3.66

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: 0.09

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