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

ID: ALA3818369

PubChem CID: 127051255

Max Phase: Preclinical

Molecular Formula: C20H14N4OS

Molecular Weight: 358.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2nc(-c3ccc(-n4nnc5ccccc54)cc3)sc2c1

Standard InChI:  InChI=1S/C20H14N4OS/c1-25-15-10-11-17-19(12-15)26-20(21-17)13-6-8-14(9-7-13)24-18-5-3-2-4-16(18)22-23-24/h2-12H,1H3

Standard InChI Key:  NRAXYCIYIXKBHC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    1.2781   -3.8165    0.0000 C   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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    4.1229   -9.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7115   -9.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.9878  -13.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885  -13.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3818369

   ---

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: 358.43

Molecular Weight (Monoisotopic): 358.0888

AlogP: 4.71

#Rotatable Bonds: 3

Polar Surface Area: 52.83

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.36

CX LogP: 5.09

CX LogD: 5.09

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.47

Np Likeness Score: -2.18

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