(E)-(1-(4-chlorobenzyl)-1H-indol-2-yl)(4-(4-(pyridin-4-yl)but-1-enyl)piperidin-1-yl)methanone

ID: ALA4849309

PubChem CID: 164615529

Max Phase: Preclinical

Molecular Formula: C30H30ClN3O

Molecular Weight: 484.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CCC(/C=C/CCc2ccncc2)CC1

Standard InChI:  InChI=1S/C30H30ClN3O/c31-27-11-9-25(10-12-27)22-34-28-8-4-3-7-26(28)21-29(34)30(35)33-19-15-24(16-20-33)6-2-1-5-23-13-17-32-18-14-23/h2-4,6-14,17-18,21,24H,1,5,15-16,19-20,22H2/b6-2+

Standard InChI Key:  QHXSGGLDCXGHIX-QHHAFSJGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4849309

   ---

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: 484.04

Molecular Weight (Monoisotopic): 483.2077

AlogP: 6.78

#Rotatable Bonds: 7

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.69

CX LogP: 6.31

CX LogD: 6.30

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: -0.68

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