3-(2-(2-((1-benzyl-1H-1,2,3-triazol-4-yl)methoxy)-3,5-dichlorophenyl)-2-oxoethylidene)-1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-5-bromoindolin-2-one

ID: ALA4741138

PubChem CID: 162646491

Max Phase: Preclinical

Molecular Formula: C36H26BrCl2N7O3

Molecular Weight: 755.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C1\C(=O)N(Cc2cn(Cc3ccccc3)nn2)c2ccc(Br)cc21)c1cc(Cl)cc(Cl)c1OCc1cn(Cc2ccccc2)nn1

Standard InChI:  InChI=1S/C36H26BrCl2N7O3/c37-25-11-12-33-29(13-25)30(36(48)46(33)21-27-19-44(42-40-27)17-23-7-3-1-4-8-23)16-34(47)31-14-26(38)15-32(39)35(31)49-22-28-20-45(43-41-28)18-24-9-5-2-6-10-24/h1-16,19-20H,17-18,21-22H2/b30-16-

Standard InChI Key:  OWEDKPKOIICUNR-UHBFCERESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4741138

   ---

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: 755.46

Molecular Weight (Monoisotopic): 753.0658

AlogP: 7.43

#Rotatable Bonds: 11

Polar Surface Area: 108.03

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.24

CX LogP: 7.68

CX LogD: 7.68

Aromatic Rings: 6

Heavy Atoms: 49

QED Weighted: 0.10

Np Likeness Score: -1.14

References

1. Zhang B.  (2019)  Comprehensive review on the anti-bacterial activity of 1,2,3-triazole hybrids.,  168  [PMID:30826511] [10.1016/j.ejmech.2019.02.055]

Source

Source(1):

• Scientific Literature