2-(4-((1-(3,4-dichlorobenzyl)-1H-1,2,3-triazol-4-yl)methoxy)phenyl)-1H-benzo[d]imidazole

ID: ALA5266001

Chembl Id: CHEMBL5266001

Max Phase: Preclinical

Molecular Formula: C23H17Cl2N5O

Molecular Weight: 450.33

Names and Identifiers

Canonical SMILES:  Clc1ccc(Cn2cc(COc3ccc(-c4nc5ccccc5[nH]4)cc3)nn2)cc1Cl

Standard InChI:  InChI=1S/C23H17Cl2N5O/c24-19-10-5-15(11-20(19)25)12-30-13-17(28-29-30)14-31-18-8-6-16(7-9-18)23-26-21-3-1-2-4-22(21)27-23/h1-11,13H,12,14H2,(H,26,27)

Standard InChI Key:  HCHDGHSXTIOUNK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266001

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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: 450.33

Molecular Weight (Monoisotopic): 449.0810

AlogP: 5.76

#Rotatable Bonds: 6

Polar Surface Area: 68.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.56

CX Basic pKa: 5.21

CX LogP: 5.91

CX LogD: 5.91

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -1.85

References

1. Li J, Feng L, Liu L, Wang F, Ouyang L, Zhang L, Hu X, Wang G..  (2021)  Recent advances in the design and discovery of synthetic tyrosinase inhibitors.,  224  [PMID:34365131] [10.1016/j.ejmech.2021.113744]

Source

Source(1):

• Scientific Literature