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

ID: ALA3818639

PubChem CID: 127052196

Max Phase: Preclinical

Molecular Formula: C21H13F3N4S

Molecular Weight: 410.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2nc3ccc(C(F)(F)F)cc3s2)ccc1-n1nnc2ccccc21

Standard InChI:  InChI=1S/C21H13F3N4S/c1-12-10-13(6-9-17(12)28-18-5-3-2-4-15(18)26-27-28)20-25-16-8-7-14(21(22,23)24)11-19(16)29-20/h2-11H,1H3

Standard InChI Key:  WBDGUBKUZFKKFK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2537   -4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753   -2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -8.0438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3512   -7.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5281  -10.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553  -11.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324  -10.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -3.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909  -13.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  1  0
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 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3818639

   ---

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: 410.42

Molecular Weight (Monoisotopic): 410.0813

AlogP: 6.02

#Rotatable Bonds: 2

Polar Surface Area: 43.60

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.06

CX LogP: 6.64

CX LogD: 6.64

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: -2.32

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