1-(1-(4-chlorobenzyl)-1H-indole-2-carbonyl)-N-(3-phenylpropyl)piperidine-4-carboxamide

ID: ALA4852348

PubChem CID: 164613954

Max Phase: Preclinical

Molecular Formula: C31H32ClN3O2

Molecular Weight: 514.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCCc1ccccc1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C31H32ClN3O2/c32-27-14-12-24(13-15-27)22-35-28-11-5-4-10-26(28)21-29(35)31(37)34-19-16-25(17-20-34)30(36)33-18-6-9-23-7-2-1-3-8-23/h1-5,7-8,10-15,21,25H,6,9,16-20,22H2,(H,33,36)

Standard InChI Key:  JOBHQPKZXFMAPL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4852348

   ---

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: 514.07

Molecular Weight (Monoisotopic): 513.2183

AlogP: 5.94

#Rotatable Bonds: 8

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: 5.79

CX LogD: 5.79

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -1.44

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