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

ID: ALA4295185

PubChem CID: 145994021

Max Phase: Preclinical

Molecular Formula: C31H34N4O5

Molecular Weight: 542.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(Cc3cc(OC)c(OC)c(OC)c3)c21

Standard InChI:  InChI=1S/C31H34N4O5/c1-5-40-30(36)31(18-22-12-8-6-9-13-22)21-34(24-14-10-7-11-15-24)20-25-29(31)35(33-32-25)19-23-16-26(37-2)28(39-4)27(17-23)38-3/h6-17H,5,18-21H2,1-4H3

Standard InChI Key:  YFFDHNRNQNIYNM-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4295185

   ---

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: 542.64

Molecular Weight (Monoisotopic): 542.2529

AlogP: 4.42

#Rotatable Bonds: 10

Polar Surface Area: 87.94

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.26

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.27

Np Likeness Score: -0.50

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