(S)-3-(((4-aminobutyl)((S)-5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)-N-phenylpiperazine-1-carboxamide

ID: ALA3627863

Chembl Id: CHEMBL3627863

PubChem CID: 122192969

Max Phase: Preclinical

Molecular Formula: C25H36N6O

Molecular Weight: 436.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCCN(C[C@H]1CN(C(=O)Nc2ccccc2)CCN1)[C@H]1CCCc2cccnc21

Standard InChI:  InChI=1S/C25H36N6O/c26-13-4-5-16-30(23-12-6-8-20-9-7-14-28-24(20)23)18-22-19-31(17-15-27-22)25(32)29-21-10-2-1-3-11-21/h1-3,7,9-11,14,22-23,27H,4-6,8,12-13,15-19,26H2,(H,29,32)/t22-,23-/m0/s1

Standard InChI Key:  XQGSBOFMVILXJJ-GOTSBHOMSA-N

Alternative Forms

1. Parent:

   

   ALA3627863

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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: 436.60

Molecular Weight (Monoisotopic): 436.2951

AlogP: 3.01

#Rotatable Bonds: 8

Polar Surface Area: 86.52

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.41

CX Basic pKa: 10.21

CX LogP: 2.38

CX LogD: -1.05

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -0.96

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