Benzyl 3-(S)-((4-aminobutyl)((S)-5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)piperazine-1-carboxylate

ID: ALA3627799

Chembl Id: CHEMBL3627799

PubChem CID: 122192923

Max Phase: Preclinical

Molecular Formula: C26H37N5O2

Molecular Weight: 451.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCCN(C[C@H]1CN(C(=O)OCc2ccccc2)CCN1)[C@H]1CCCc2cccnc21

Standard InChI:  InChI=1S/C26H37N5O2/c27-13-4-5-16-30(24-12-6-10-22-11-7-14-29-25(22)24)18-23-19-31(17-15-28-23)26(32)33-20-21-8-2-1-3-9-21/h1-3,7-9,11,14,23-24,28H,4-6,10,12-13,15-20,27H2/t23-,24-/m0/s1

Standard InChI Key:  CZHUHYRWCIYDBB-ZEQRLZLVSA-N

Alternative Forms

1. Parent:

   

   ALA3627799

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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: 451.62

Molecular Weight (Monoisotopic): 451.2947

AlogP: 3.11

#Rotatable Bonds: 9

Polar Surface Area: 83.72

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: 2.81

CX LogD: -0.61

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -0.60

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