(3-(R)-((4-Aminobutyl)((S)-5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)piperazin-1-yl)(furan-2-yl)methanone

ID: ALA3627798

Chembl Id: CHEMBL3627798

PubChem CID: 122192922

Max Phase: Preclinical

Molecular Formula: C23H33N5O2

Molecular Weight: 411.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCCN(C[C@@H]1CN(C(=O)c2ccco2)CCN1)[C@H]1CCCc2cccnc21

Standard InChI:  InChI=1S/C23H33N5O2/c24-10-1-2-13-27(20-8-3-6-18-7-4-11-26-22(18)20)16-19-17-28(14-12-25-19)23(29)21-9-5-15-30-21/h4-5,7,9,11,15,19-20,25H,1-3,6,8,10,12-14,16-17,24H2/t19-,20+/m1/s1

Standard InChI Key:  QNPWTRQESWAOET-UXHICEINSA-N

Alternative Forms

1. Parent:

   

   ALA3627798

   ---

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: 411.55

Molecular Weight (Monoisotopic): 411.2634

AlogP: 2.21

#Rotatable Bonds: 8

Polar Surface Area: 87.63

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: 1.38

CX LogD: -2.04

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -0.91

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