3-(3-Carbamoyl-5-methylfuran-2-yl)phenyl (3-(4-phenylpiperazin-1-yl)propyl)carbamate

ID: ALA4540218

Chembl Id: CHEMBL4540218

PubChem CID: 155550192

Max Phase: Preclinical

Molecular Formula: C26H30N4O4

Molecular Weight: 462.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)o1

Standard InChI:  InChI=1S/C26H30N4O4/c1-19-17-23(25(27)31)24(33-19)20-7-5-10-22(18-20)34-26(32)28-11-6-12-29-13-15-30(16-14-29)21-8-3-2-4-9-21/h2-5,7-10,17-18H,6,11-16H2,1H3,(H2,27,31)(H,28,32)

Standard InChI Key:  RZBBQNAIKHGIFW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4540218

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 462.55

Molecular Weight (Monoisotopic): 462.2267

AlogP: 3.65

#Rotatable Bonds: 8

Polar Surface Area: 101.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.79

CX LogP: 3.05

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -1.09

References

1. 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