3-(3-Carbamoyl-1H-pyrrol-1-yl)phenyl (3-(4-phenylpiperazin-1-yl)propyl)carbamate

ID: ALA4554053

Chembl Id: CHEMBL4554053

PubChem CID: 155555589

Max Phase: Preclinical

Molecular Formula: C25H29N5O3

Molecular Weight: 447.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccn(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)c1

Standard InChI:  InChI=1S/C25H29N5O3/c26-24(31)20-10-13-30(19-20)22-8-4-9-23(18-22)33-25(32)27-11-5-12-28-14-16-29(17-15-28)21-6-2-1-3-7-21/h1-4,6-10,13,18-19H,5,11-12,14-17H2,(H2,26,31)(H,27,32)

Standard InChI Key:  WHJLICHULFVCIM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4554053

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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: 447.54

Molecular Weight (Monoisotopic): 447.2270

AlogP: 2.88

#Rotatable Bonds: 8

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: 7.79

CX LogP: 3.10

CX LogD: 2.56

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -1.49

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