1-(1-(4-chlorobenzyl)-1H-indole-2-carbonyl)-N-(2-(pyridin-4-yl)ethyl)-1,2,3,6-tetrahydropyridine-4-carboxamide

ID: ALA4856254

PubChem CID: 164611882

Max Phase: Preclinical

Molecular Formula: C29H27ClN4O2

Molecular Weight: 499.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCc1ccncc1)C1=CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C29H27ClN4O2/c30-25-7-5-22(6-8-25)20-34-26-4-2-1-3-24(26)19-27(34)29(36)33-17-12-23(13-18-33)28(35)32-16-11-21-9-14-31-15-10-21/h1-10,12,14-15,19H,11,13,16-18,20H2,(H,32,35)

Standard InChI Key:  KUHSXCONFHUMGY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4856254

   ---

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: 499.01

Molecular Weight (Monoisotopic): 498.1823

AlogP: 4.87

#Rotatable Bonds: 7

Polar Surface Area: 67.23

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.05

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.40

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