N-(4-Chlorophenyl)-2-(4-((4,5-diphenyl-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)acetamide

ID: ALA3972604

PubChem CID: 134154515

Max Phase: Preclinical

Molecular Formula: C35H31ClN6O4

Molecular Weight: 635.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2Cc2cn(CC(=O)Nc3ccc(Cl)cc3)nn2)cc(OC)c1OC

Standard InChI:  InChI=1S/C35H31ClN6O4/c1-44-29-18-25(19-30(45-2)34(29)46-3)35-38-32(23-10-6-4-7-11-23)33(24-12-8-5-9-13-24)42(35)21-28-20-41(40-39-28)22-31(43)37-27-16-14-26(36)15-17-27/h4-20H,21-22H2,1-3H3,(H,37,43)

Standard InChI Key:  XZECKWDTGRQLGE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3972604

   ---

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: 635.12

Molecular Weight (Monoisotopic): 634.2095

AlogP: 6.84

#Rotatable Bonds: 11

Polar Surface Area: 105.32

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.23

CX Basic pKa: 4.42

CX LogP: 6.60

CX LogD: 6.60

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -1.33

References

1. Wang G, Peng Z, Wang J, Li J, Li X..  (2016)  Synthesis and biological evaluation of novel 2,4,5-triarylimidazole-1,2,3-triazole derivatives via click chemistry as α-glucosidase inhibitors.,  26  (23): [PMID:27810241] [10.1016/j.bmcl.2016.10.057]

Source

Source(1):

• Scientific Literature