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

ID: ALA3627858

Chembl Id: CHEMBL3627858

PubChem CID: 122192964

Max Phase: Preclinical

Molecular Formula: C24H35N5O2S

Molecular Weight: 457.64

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H35N5O2S/c25-13-4-5-16-28(23-12-6-8-20-9-7-14-27-24(20)23)18-21-19-29(17-15-26-21)32(30,31)22-10-2-1-3-11-22/h1-3,7,9-11,14,21,23,26H,4-6,8,12-13,15-19,25H2/t21-,23-/m0/s1

Standard InChI Key:  UAQQVOLUJKQMGC-GMAHTHKFSA-N

Alternative Forms

1. Parent:

   

   ALA3627858

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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: 457.64

Molecular Weight (Monoisotopic): 457.2511

AlogP: 2.16

#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: 2.08

CX LogD: -1.28

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: -0.97

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