2-(1-(1-(4-chlorobenzyl)-1H-indole-2-carbonyl)piperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide

ID: ALA4851463

PubChem CID: 164617850

Max Phase: Preclinical

Molecular Formula: C29H29ClN4O2

Molecular Weight: 501.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CC1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1)NCc1ccncc1

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

Standard InChI Key:  OYQBIAYPBMYHPI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.5600  -20.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2722  -20.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9860  -20.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9831  -19.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6984  -20.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6997  -21.3179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7531  -23.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8492  -18.8533    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   21.5351  -21.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5903  -23.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3717  -23.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5907  -25.4198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5416  -22.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 35 30  1  0
 27 36  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4851463

   ---

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: 5.30

#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: 5.02

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.55

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