(2-phenylimidazo[1,2-a]pyridin-3-yl)(1-(3,4,5-trimethoxybenzyl)-1H-1,2,3-triazol-4-yl)methanone

ID: ALA4568864

PubChem CID: 155560201

Max Phase: Preclinical

Molecular Formula: C26H23N5O4

Molecular Weight: 469.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(Cn2cc(C(=O)c3c(-c4ccccc4)nc4ccccn34)nn2)cc(OC)c1OC

Standard InChI:  InChI=1S/C26H23N5O4/c1-33-20-13-17(14-21(34-2)26(20)35-3)15-30-16-19(28-29-30)25(32)24-23(18-9-5-4-6-10-18)27-22-11-7-8-12-31(22)24/h4-14,16H,15H2,1-3H3

Standard InChI Key:  USBNSWCOBSWTID-UHFFFAOYSA-N

Molfile:  

 
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   33.0978  -16.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4568864

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 469.50

Molecular Weight (Monoisotopic): 469.1750

AlogP: 3.90

#Rotatable Bonds: 8

Polar Surface Area: 92.77

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.55

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -1.45

References

1. Bozorov K, Zhao J, Aisa HA..  (2019)  1,2,3-Triazole-containing hybrids as leads in medicinal chemistry: A recent overview.,  27  (16): [PMID:31300317] [10.1016/j.bmc.2019.07.005]

Source

Source(1):

• Scientific Literature