(1-(4-chlorobenzyl)-1H-indol-2-yl)(4-(indoline-1-carbonyl)piperidin-1-yl)methanone

ID: ALA4858179

PubChem CID: 164610929

Max Phase: Preclinical

Molecular Formula: C30H28ClN3O2

Molecular Weight: 498.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CCC(C(=O)N2CCc3ccccc32)CC1

Standard InChI:  InChI=1S/C30H28ClN3O2/c31-25-11-9-21(10-12-25)20-34-27-8-4-2-6-24(27)19-28(34)30(36)32-16-13-23(14-17-32)29(35)33-18-15-22-5-1-3-7-26(22)33/h1-12,19,23H,13-18,20H2

Standard InChI Key:  IDVQGQBWNCMVJQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.2903  -29.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1414  -31.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5796  -32.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4096  -33.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3568  -32.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6063  -30.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2031  -30.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  1 17  1  0
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 20 25  1  0
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 36 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4858179

   ---

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: 498.03

Molecular Weight (Monoisotopic): 497.1870

AlogP: 5.78

#Rotatable Bonds: 4

Polar Surface Area: 45.55

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.36

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