1-(1-(4-chlorobenzyl)-1H-indole-2-carbonyl)-N-(2-(pyridin-4-yl)ethyl)azepane-4-carboxamide

ID: ALA4863446

PubChem CID: 164625475

Max Phase: Preclinical

Molecular Formula: C30H31ClN4O2

Molecular Weight: 515.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCc1ccncc1)C1CCCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C30H31ClN4O2/c31-26-9-7-23(8-10-26)21-35-27-6-2-1-4-25(27)20-28(35)30(37)34-18-3-5-24(14-19-34)29(36)33-17-13-22-11-15-32-16-12-22/h1-2,4,6-12,15-16,20,24H,3,5,13-14,17-19,21H2,(H,33,36)

Standard InChI Key:  WROBQZFVTGWOTL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4863446

   ---

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: 515.06

Molecular Weight (Monoisotopic): 514.2136

AlogP: 5.34

#Rotatable Bonds: 7

Polar Surface Area: 67.23

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.05

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: -1.61

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