1-(1-(4-chlorobenzyl)-1H-indole-2-carbonyl)-N-((2,3-dihydro-1H-inden-1-yl)methyl)piperidine-4-carboxamide

ID: ALA4857635

PubChem CID: 66571682

Max Phase: Preclinical

Molecular Formula: C32H32ClN3O2

Molecular Weight: 526.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCC1CCc2ccccc21)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C32H32ClN3O2/c33-27-13-9-22(10-14-27)21-36-29-8-4-2-6-25(29)19-30(36)32(38)35-17-15-24(16-18-35)31(37)34-20-26-12-11-23-5-1-3-7-28(23)26/h1-10,13-14,19,24,26H,11-12,15-18,20-21H2,(H,34,37)

Standard InChI Key:  AMRZXJHDCMEFCW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4857635

   1-(1-(4-chlorobenzyl)-1H-indole-2-carbonyl)-N-((2,3-dihydro-1H-inden-1-yl)methyl)piperidine-4-carboxamide

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: 526.08

Molecular Weight (Monoisotopic): 525.2183

AlogP: 6.04

#Rotatable Bonds: 6

Polar Surface Area: 54.34

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.76

CX LogD: 5.76

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: -1.37

References

1. Barraza SJ, Sindac JA, Dobry CJ, Delekta PC, Lee PH, Miller DJ, Larsen SD..  (2021)  Synthesis and biological activity of conformationally restricted indole-based inhibitors of neurotropic alphavirus replication: Generation of a three-dimensional pharmacophore.,  46  [PMID:34098081] [10.1016/j.bmcl.2021.128171]

Source

Source(1):

• Scientific Literature