ID: ALA3627860

Max Phase: Preclinical

Molecular Formula: C28H37N5O2S

Molecular Weight: 507.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCCCN(C[C@H]1CN(S(=O)(=O)c2ccc3ccccc3c2)CCN1)[C@H]1CCCc2cccnc21

Standard InChI:  InChI=1S/C28H37N5O2S/c29-14-3-4-17-32(27-11-5-9-23-10-6-15-31-28(23)27)20-25-21-33(18-16-30-25)36(34,35)26-13-12-22-7-1-2-8-24(22)19-26/h1-2,6-8,10,12-13,15,19,25,27,30H,3-5,9,11,14,16-18,20-21,29H2/t25-,27-/m0/s1

Standard InChI Key:  RBVVREZHHVXSTH-BDYUSTAISA-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: 507.70

Molecular Weight (Monoisotopic): 507.2668

AlogP: 3.32

#Rotatable Bonds: 9

Polar Surface Area: 91.56

Molecular Species: BASE

HBA: 6

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: 3.07

CX LogD: -0.29

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: -0.90

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