((S)-3-(((4-aminobutyl)((S)-5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)piperazin-1-yl)(phenyl)methanone

ID: ALA3627793

Chembl Id: CHEMBL3627793

PubChem CID: 57343753

Max Phase: Preclinical

Molecular Formula: C25H35N5O

Molecular Weight: 421.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCCN(C[C@H]1CN(C(=O)c2ccccc2)CCN1)[C@H]1CCCc2cccnc21

Standard InChI:  InChI=1S/C25H35N5O/c26-13-4-5-16-29(23-12-6-10-20-11-7-14-28-24(20)23)18-22-19-30(17-15-27-22)25(31)21-8-2-1-3-9-21/h1-3,7-9,11,14,22-23,27H,4-6,10,12-13,15-19,26H2/t22-,23-/m0/s1

Standard InChI Key:  JJZSEBXEANIJCP-GOTSBHOMSA-N

Alternative Forms

1. Parent:

   

   ALA3627793

   [(3S)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazin-1-yl]-phenylmethanone

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: 421.59

Molecular Weight (Monoisotopic): 421.2842

AlogP: 2.61

#Rotatable Bonds: 8

Polar Surface Area: 74.49

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.21

CX LogP: 2.32

CX LogD: -1.10

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -0.74

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