methyl 4-(3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)benzoate

ID: ALA5178246

Cas Number: 1266741-05-2

PubChem CID: 136119657

Product Number: D334631, Order Now?

Max Phase: Preclinical

Molecular Formula: C22H17N3O4

Molecular Weight: 387.39

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1

Standard InChI:  InChI=1S/C22H17N3O4/c1-29-22(28)14-10-12-15(13-11-14)25-21(17-7-3-5-9-19(17)27)23-20(24-25)16-6-2-4-8-18(16)26/h2-13,26-27H,1H3

Standard InChI Key:  SQUCUUVFSUCLCC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5178246

   Deferasirox methyl ester

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 387.39

Molecular Weight (Monoisotopic): 387.1219

AlogP: 3.80

#Rotatable Bonds: 4

Polar Surface Area: 97.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.40

CX Basic pKa: ┄

CX LogP: 5.23

CX LogD: 5.19

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -0.77

References

1. Wu Q, Young B, Wang Y, Davidoff AM, Rankovic Z, Yang J..  (2022)  Recent Advances with KDM4 Inhibitors and Potential Applications.,  65  (14.0): [PMID:35838529] [10.1021/acs.jmedchem.2c00680]

Source

Source(1):

• Scientific Literature