3-(piperazin-1-yl)phenyl 4-(heptyloxy)phenylcarbamate

ID: ALA2326501

Chembl Id: CHEMBL2326501

PubChem CID: 71541072

Max Phase: Preclinical

Molecular Formula: C24H33N3O3

Molecular Weight: 411.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCOc1ccc(NC(=O)Oc2cccc(N3CCNCC3)c2)cc1

Standard InChI:  InChI=1S/C24H33N3O3/c1-2-3-4-5-6-18-29-22-12-10-20(11-13-22)26-24(28)30-23-9-7-8-21(19-23)27-16-14-25-15-17-27/h7-13,19,25H,2-6,14-18H2,1H3,(H,26,28)

Standard InChI Key:  KRCLPAGVJVBLJR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2326501

   (3-piperazin-1-ylphenyl) N-(4-heptoxyphenyl)carbamate

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: 411.55

Molecular Weight (Monoisotopic): 411.2522

AlogP: 5.06

#Rotatable Bonds: 10

Polar Surface Area: 62.83

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.10

CX Basic pKa: 8.87

CX LogP: 5.56

CX LogD: 4.09

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -1.07

References

1. Butini S, Gemma S, Brindisi M, Maramai S, Minetti P, Celona D, Napolitano R, Borsini F, Cabri W, Fezza F, Merlini L, Dallavalle S, Campiani G, Maccarrone M..  (2013)  Identification of a novel arylpiperazine scaffold for fatty acid amide hydrolase inhibition with improved drug disposition properties.,  23  (2): [PMID:23237837] [10.1016/j.bmcl.2012.11.035]

Source

Source(1):

• Scientific Literature