(1R,3s,5S)-8-(1-(4-chlorobenzyl)-1H-indole-2-carbonyl)-N-methyl-N-(2-(pyridin-4-yl)ethyl)-8-azabicyclo[3.2.1]octane-3-carboxamide

ID: ALA4861900

PubChem CID: 164619107

Max Phase: Preclinical

Molecular Formula: C32H33ClN4O2

Molecular Weight: 541.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(CCc1ccncc1)C(=O)[C@@H]1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc2ccccc2n1Cc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C32H33ClN4O2/c1-35(17-14-22-12-15-34-16-13-22)31(38)25-18-27-10-11-28(19-25)37(27)32(39)30-20-24-4-2-3-5-29(24)36(30)21-23-6-8-26(33)9-7-23/h2-9,12-13,15-16,20,25,27-28H,10-11,14,17-19,21H2,1H3/t25-,27-,28+

Standard InChI Key:  NWPQSKDBRZWMQS-BRZQLVOOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4861900

   ---

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: 541.10

Molecular Weight (Monoisotopic): 540.2292

AlogP: 5.82

#Rotatable Bonds: 7

Polar Surface Area: 58.44

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.05

CX LogP: 4.88

CX LogD: 4.87

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -1.14

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