ID: ALA2326501

Max Phase: Preclinical

Molecular Formula: C24H33N3O3

Molecular Weight: 411.55

Molecule Type: Small molecule

Representations

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

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: 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