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

ID: ALA4285333

PubChem CID: 145993276

Max Phase: Preclinical

Molecular Formula: C28H27ClN4O2

Molecular Weight: 487.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(Cc3ccccc3Cl)c21

Standard InChI:  InChI=1S/C28H27ClN4O2/c1-2-35-27(34)28(17-21-11-5-3-6-12-21)20-32(23-14-7-4-8-15-23)19-25-26(28)33(31-30-25)18-22-13-9-10-16-24(22)29/h3-16H,2,17-20H2,1H3

Standard InChI Key:  ALXVLCMXUDVJAZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4285333

   ---

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: 487.00

Molecular Weight (Monoisotopic): 486.1823

AlogP: 5.04

#Rotatable Bonds: 7

Polar Surface Area: 60.25

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.26

CX LogP: 6.24

CX LogD: 6.24

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -0.96

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