Rac-1-(1-(4-chlorobenzyl)-1H-indole-2-carbonyl)-N-(1-(2,3-dihydro-1H-inden-2-yl)ethyl)piperidine-4-carboxamide

ID: ALA4849010

PubChem CID: 66571629

Max Phase: Preclinical

Molecular Formula: C33H34ClN3O2

Molecular Weight: 540.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(NC(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1)C1Cc2ccccc2C1

Standard InChI:  InChI=1S/C33H34ClN3O2/c1-22(28-18-25-6-2-3-7-26(25)19-28)35-32(38)24-14-16-36(17-15-24)33(39)31-20-27-8-4-5-9-30(27)37(31)21-23-10-12-29(34)13-11-23/h2-13,20,22,24,28H,14-19,21H2,1H3,(H,35,38)

Standard InChI Key:  CKMDGYLXJNSBMP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   29.9464  -29.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   31.3880  -30.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5550  -29.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.8259  -31.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4312  -31.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.7694  -30.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8164  -32.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6464  -33.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5936  -31.9772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2008  -32.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.0474  -31.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.0308  -33.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4849010

   1-(1-(4-chlorobenzyl)-1H-indole-2-carbonyl)-N-(1-(2,3-dihydro-1H-inden-2-yl)ethyl)piperidine-4-carboxamide

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: 540.11

Molecular Weight (Monoisotopic): 539.2340

AlogP: 6.11

#Rotatable Bonds: 6

Polar Surface Area: 54.34

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.18

CX LogD: 6.18

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: -1.19

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