(1R,6S,7S)-4-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[2-(4-pyridyl)ethyl]-4-azabicyclo[4.1.0]heptane-7-carboxamide

ID: ALA4858558

PubChem CID: 164610414

Max Phase: Preclinical

Molecular Formula: C30H29ClN4O2

Molecular Weight: 513.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCc1ccncc1)[C@H]1[C@@H]2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)C[C@@H]21

Standard InChI:  InChI=1S/C30H29ClN4O2/c31-23-7-5-21(6-8-23)18-35-26-4-2-1-3-22(26)17-27(35)30(37)34-16-12-24-25(19-34)28(24)29(36)33-15-11-20-9-13-32-14-10-20/h1-10,13-14,17,24-25,28H,11-12,15-16,18-19H2,(H,33,36)/t24-,25+,28+/m1/s1

Standard InChI Key:  PMWIWCVRWUVHDJ-QQNWGBJXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4858558

   ---

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: 4.81

#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: 3.87

CX LogD: 3.87

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.39

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