N-(1-(1-(4-chlorobenzyl)-1H-indole-2-carbonyl)piperidin-4-yl)-3-(pyridin-4-yl)propanamide

ID: ALA4867576

PubChem CID: 164623306

Max Phase: Preclinical

Molecular Formula: C29H29ClN4O2

Molecular Weight: 501.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccncc1)NC1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C29H29ClN4O2/c30-24-8-5-22(6-9-24)20-34-26-4-2-1-3-23(26)19-27(34)29(36)33-17-13-25(14-18-33)32-28(35)10-7-21-11-15-31-16-12-21/h1-6,8-9,11-12,15-16,19,25H,7,10,13-14,17-18,20H2,(H,32,35)

Standard InChI Key:  HBXBPZRCUQXRFG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4867576

   ---

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: 501.03

Molecular Weight (Monoisotopic): 500.1979

AlogP: 5.09

#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: 3.93

CX LogD: 3.93

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -1.52

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