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

ID: ALA4471658

Chembl Id: CHEMBL4471658

PubChem CID: 155535169

Max Phase: Preclinical

Molecular Formula: C25H28N4O4

Molecular Weight: 448.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)o1

Standard InChI:  InChI=1S/C25H28N4O4/c1-18-16-22(24(26)30)23(32-18)19-6-5-9-21(17-19)33-25(31)27-10-11-28-12-14-29(15-13-28)20-7-3-2-4-8-20/h2-9,16-17H,10-15H2,1H3,(H2,26,30)(H,27,31)

Standard InChI Key:  IPVZGUMYDUWBRS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4471658

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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: 448.52

Molecular Weight (Monoisotopic): 448.2111

AlogP: 3.26

#Rotatable Bonds: 7

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: 6.92

CX LogP: 2.99

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.58

Np Likeness Score: -1.16

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