N1-(((S)-4-((4-Chlorophenyl)sulfonyl)piperazin-2-yl)methyl)-N1-((S)-5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

ID: ALA3627862

Chembl Id: CHEMBL3627862

PubChem CID: 122192968

Max Phase: Preclinical

Molecular Formula: C24H34ClN5O2S

Molecular Weight: 492.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCCN(C[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)CCN1)[C@H]1CCCc2cccnc21

Standard InChI:  InChI=1S/C24H34ClN5O2S/c25-20-8-10-22(11-9-20)33(31,32)30-16-14-27-21(18-30)17-29(15-2-1-12-26)23-7-3-5-19-6-4-13-28-24(19)23/h4,6,8-11,13,21,23,27H,1-3,5,7,12,14-18,26H2/t21-,23-/m0/s1

Standard InChI Key:  KTFBAOCDATULSJ-GMAHTHKFSA-N

Alternative Forms

1. Parent:

   

   ALA3627862

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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: 492.09

Molecular Weight (Monoisotopic): 491.2122

AlogP: 2.82

#Rotatable Bonds: 9

Polar Surface Area: 91.56

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.21

CX LogP: 2.68

CX LogD: -0.68

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -1.10

References

1. Zhao H, Prosser AR, Liotta DC, Wilson LJ..  (2015)  Discovery of novel N-aryl piperazine CXCR4 antagonists.,  25  (21): [PMID:25935642] [10.1016/j.bmcl.2015.04.036]

Source

Source(1):

• Scientific Literature