5-Methoxy-1-[4-(6-trifluoromethyl-benzothiazol-2-yl)-phenyl]-1H-benzotriazole

ID: ALA3818833

PubChem CID: 127051254

Max Phase: Preclinical

Molecular Formula: C21H13F3N4OS

Molecular Weight: 426.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)nnn2-c1ccc(-c2nc3ccc(C(F)(F)F)cc3s2)cc1

Standard InChI:  InChI=1S/C21H13F3N4OS/c1-29-15-7-9-18-17(11-15)26-27-28(18)14-5-2-12(3-6-14)20-25-16-8-4-13(21(22,23)24)10-19(16)30-20/h2-11H,1H3

Standard InChI Key:  ZYEPIGUIMGAYPJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.9324  -10.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9578  -13.7657    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921  -13.5373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590  -14.2477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3818833

   ---

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: 426.42

Molecular Weight (Monoisotopic): 426.0762

AlogP: 5.72

#Rotatable Bonds: 3

Polar Surface Area: 52.83

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.08

CX LogP: 5.97

CX LogD: 5.97

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: -2.14

References

1. Senadi GC, Liao C, Kuo K, Lin J, Chang L, Wang JJ, Hu W.  (2016)  Design, synthesis and antimetastatic evaluation of 1-benzothiazolylphenylbenzotriazoles for photodynamic therapy in oral cancer cells,  7  (6): [10.1039/C6MD00034G]

Source

Source(1):

• Scientific Literature