2-(1-(4-chlorobenzyl)-1H-indole-2-carbonyl)-N-(2-(pyridin-4-yl)ethyl)-2-azaspiro[3.3]heptane-6-carboxamide

ID: ALA4862885

PubChem CID: 164623643

Max Phase: Preclinical

Molecular Formula: C30H29ClN4O2

Molecular Weight: 513.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCc1ccncc1)C1CC2(C1)CN(C(=O)c1cc3ccccc3n1Cc1ccc(Cl)cc1)C2

Standard InChI:  InChI=1S/C30H29ClN4O2/c31-25-7-5-22(6-8-25)18-35-26-4-2-1-3-23(26)15-27(35)29(37)34-19-30(20-34)16-24(17-30)28(36)33-14-11-21-9-12-32-13-10-21/h1-10,12-13,15,24H,11,14,16-20H2,(H,33,36)

Standard InChI Key:  BFYYDFMSHICHFA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   17.4214  -11.8409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4703  -13.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5572   -9.3644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.8741  -12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 36  1  0
 36 37  2  0
 36  3  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4862885

   ---

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: 513.04

Molecular Weight (Monoisotopic): 512.1979

AlogP: 4.95

#Rotatable Bonds: 7

Polar Surface Area: 67.23

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.05

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -1.15

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