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

ID: ALA4290180

PubChem CID: 145989757

Max Phase: Preclinical

Molecular Formula: C29H38N4O2

Molecular Weight: 474.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCn1nnc2c1C(Cc1ccccc1)(C(=O)OCC)CN(c1ccccc1)C2

Standard InChI:  InChI=1S/C29H38N4O2/c1-3-5-6-7-8-15-20-33-27-26(30-31-33)22-32(25-18-13-10-14-19-25)23-29(27,28(34)35-4-2)21-24-16-11-9-12-17-24/h9-14,16-19H,3-8,15,20-23H2,1-2H3

Standard InChI Key:  FTDMXRCCJWMYDZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4290180

   ---

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: 474.65

Molecular Weight (Monoisotopic): 474.2995

AlogP: 5.70

#Rotatable Bonds: 12

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: 0.28

CX LogP: 7.01

CX LogD: 7.01

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -0.58

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