ID: ALA3627861

Max Phase: Preclinical

Molecular Formula: C26H35N5O2S2

Molecular Weight: 513.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCCCN(C[C@H]1CN(S(=O)(=O)c2cc3ccccc3s2)CCN1)[C@H]1CCCc2cccnc21

Standard InChI:  InChI=1S/C26H35N5O2S2/c27-12-3-4-15-30(23-10-5-8-20-9-6-13-29-26(20)23)18-22-19-31(16-14-28-22)35(32,33)25-17-21-7-1-2-11-24(21)34-25/h1-2,6-7,9,11,13,17,22-23,28H,3-5,8,10,12,14-16,18-19,27H2/t22-,23-/m0/s1

Standard InChI Key:  MNNBALJLXVSZMB-GOTSBHOMSA-N

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

Properties

Molecular Weight: 513.73

Molecular Weight (Monoisotopic): 513.2232

AlogP: 3.38

#Rotatable Bonds: 9

Polar Surface Area: 91.56

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.21

CX LogP: 3.12

CX LogD: -0.24

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -1.00

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