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

ID: ALA4292092

PubChem CID: 145989613

Max Phase: Preclinical

Molecular Formula: C30H32N4O3

Molecular Weight: 496.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(CCc3ccccc3OC)c21

Standard InChI:  InChI=1S/C30H32N4O3/c1-3-37-29(35)30(20-23-12-6-4-7-13-23)22-33(25-15-8-5-9-16-25)21-26-28(30)34(32-31-26)19-18-24-14-10-11-17-27(24)36-2/h4-17H,3,18-22H2,1-2H3

Standard InChI Key:  GZQFLCZAEWVKPY-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4292092

   ---

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: 496.61

Molecular Weight (Monoisotopic): 496.2474

AlogP: 4.59

#Rotatable Bonds: 9

Polar Surface Area: 69.48

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.27

CX LogP: 5.77

CX LogD: 5.77

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -0.65

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