ID: ALA3679641

Max Phase: Preclinical

Molecular Formula: C27H31ClN2O4

Molecular Weight: 483.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CN(C(=O)[C@H]2CC(=O)CC[C@H]2NC(=O)c2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C27H31ClN2O4/c1-26(2)17-30(15-14-27(26,34)19-8-10-20(28)11-9-19)25(33)22-16-21(31)12-13-23(22)29-24(32)18-6-4-3-5-7-18/h3-11,22-23,34H,12-17H2,1-2H3,(H,29,32)/t22-,23+,27-/m0/s1

Standard InChI Key:  RKSUSIWCNBHLHJ-OBTVHEKISA-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: 483.01

Molecular Weight (Monoisotopic): 482.1972

AlogP: 3.95

#Rotatable Bonds: 4

Polar Surface Area: 86.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.60

CX Basic pKa: 0.14

CX LogP: 3.23

CX LogD: 3.23

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.69

Np Likeness Score: 0.00

References

1.  (2013)  Piperidine derivatives as modulators of chemokine receptor activity, 

2.  (2013)  Piperidine derivatives as modulators of chemokine receptor activity, 

Source

Source(2):

• BindingDB Database
• Patent Bioactivity Data