(3aS,7aR)-5-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-2-[2-(4-pyridyl)ethyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one

ID: ALA4871391

PubChem CID: 164621149

Max Phase: Preclinical

Molecular Formula: C30H29ClN4O2

Molecular Weight: 513.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CC[C@H]2C(=O)N(CCc3ccncc3)C[C@H]2C1

Standard InChI:  InChI=1S/C30H29ClN4O2/c31-25-7-5-22(6-8-25)18-35-27-4-2-1-3-23(27)17-28(35)30(37)34-16-12-26-24(20-34)19-33(29(26)36)15-11-21-9-13-32-14-10-21/h1-10,13-14,17,24,26H,11-12,15-16,18-20H2/t24-,26+/m0/s1

Standard InChI Key:  IYVURMRRWJIODQ-AZGAKELHSA-N

Molfile:  

 
     RDKit          2D

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   18.9781   -6.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4871391

   ---

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: 4.90

#Rotatable Bonds: 6

Polar Surface Area: 58.44

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.05

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.37

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