(3-(3-Carbamoyl-1H-pyrrol-1-yl)phenoxycarbonyl)-(6-phenylhexyl)amine

ID: ALA2165084

Chembl Id: CHEMBL2165084

PubChem CID: 66671848

Max Phase: Preclinical

Molecular Formula: C24H27N3O3

Molecular Weight: 405.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccn(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)c1

Standard InChI:  InChI=1S/C24H27N3O3/c25-23(28)20-14-16-27(18-20)21-12-8-13-22(17-21)30-24(29)26-15-7-2-1-4-9-19-10-5-3-6-11-19/h3,5-6,8,10-14,16-18H,1-2,4,7,9,15H2,(H2,25,28)(H,26,29)

Standard InChI Key:  ACYWZPXRNUHROM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2165084

   [3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)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: 405.50

Molecular Weight (Monoisotopic): 405.2052

AlogP: 4.47

#Rotatable Bonds: 10

Polar Surface Area: 86.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.07

CX LogD: 5.07

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -0.96

References

1. Butini S, Brindisi M, Gemma S, Minetti P, Cabri W, Gallo G, Vincenti S, Talamonti E, Borsini F, Caprioli A, Stasi MA, Di Serio S, Ros S, Borrelli G, Maramai S, Fezza F, Campiani G, Maccarrone M..  (2012)  Discovery of potent inhibitors of human and mouse fatty acid amide hydrolases.,  55  (15): [PMID:22779702] [10.1021/jm300689c]

2. Grillo A, Chemi G, Brogi S, Brindisi M, Relitti N, Fezza F, Fazio D, Castelletti L, Perdona E, Wong A, Lamponi S, Pecorelli A, Benedusi M, Fantacci M, Valoti M, Valacchi G, Micheli F, Novellino E, Campiani G, Butini S, Maccarrone M, Gemma S..  (2019)  Development of novel multipotent compounds modulating endocannabinoid and dopaminergic systems.,  183  [PMID:31518969] [10.1016/j.ejmech.2019.111674]

Source

Source(1):

• Scientific Literature