3-(3-Carbamoyl-1,5-dimethyl-1H-pyrrol-2-yl)phenyl (2-(4-phenylpiperazin-1-yl)ethyl)carbamate

ID: ALA4520982

PubChem CID: 155542534

Max Phase: Preclinical

Molecular Formula: C26H31N5O3

Molecular Weight: 461.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)n1C

Standard InChI:  InChI=1S/C26H31N5O3/c1-19-17-23(25(27)32)24(29(19)2)20-7-6-10-22(18-20)34-26(33)28-11-12-30-13-15-31(16-14-30)21-8-4-3-5-9-21/h3-10,17-18H,11-16H2,1-2H3,(H2,27,32)(H,28,33)

Standard InChI Key:  ZTFDVXDTNNWAMT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 31 33  1  0
 29 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4520982

   ---

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: 461.57

Molecular Weight (Monoisotopic): 461.2427

AlogP: 3.01

#Rotatable Bonds: 7

Polar Surface Area: 92.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.93

CX LogP: 3.15

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -1.45

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