Ethyl 1-(2-(1H-indol-2-yl)ethyl)-7-benzyl-5-phenyl-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[4,5-c]pyridine-7-carboxylate

ID: ALA4288674

PubChem CID: 145993195

Max Phase: Preclinical

Molecular Formula: C31H31N5O2

Molecular Weight: 505.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(CCc3cc4ccccc4[nH]3)c21

Standard InChI:  InChI=1S/C31H31N5O2/c1-2-38-30(37)31(20-23-11-5-3-6-12-23)22-35(26-14-7-4-8-15-26)21-28-29(31)36(34-33-28)18-17-25-19-24-13-9-10-16-27(24)32-25/h3-16,19,32H,2,17-18,20-22H2,1H3

Standard InChI Key:  XINRDWOCPPJQPC-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4288674

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 505.62

Molecular Weight (Monoisotopic): 505.2478

AlogP: 5.07

#Rotatable Bonds: 8

Polar Surface Area: 76.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.27

CX LogP: 5.71

CX LogD: 5.71

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -0.67

References

1. Karypidou K, Ribone SR, Quevedo MA, Persoons L, Pannecouque C, Helsen C, Claessens F, Dehaen W..  (2018)  Synthesis, biological evaluation and molecular modeling of a novel series of fused 1,2,3-triazoles as potential anti-coronavirus agents.,  28  (21): [PMID:30286952] [10.1016/j.bmcl.2018.09.019]

Source

Source(1):

• Scientific Literature