2-(Di(pyridin-2-yl)methylene)-N-(6-((diethylamino)-methyl)benzo[d]thiazol-2-yl)hydrazine-1-carboxamide

ID: ALA4552539

PubChem CID: 141740393

Max Phase: Preclinical

Molecular Formula: C24H25N7OS

Molecular Weight: 459.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)Cc1ccc2nc(NC(=O)NN=C(c3ccccn3)c3ccccn3)sc2c1

Standard InChI:  InChI=1S/C24H25N7OS/c1-3-31(4-2)16-17-11-12-18-21(15-17)33-24(27-18)28-23(32)30-29-22(19-9-5-7-13-25-19)20-10-6-8-14-26-20/h5-15H,3-4,16H2,1-2H3,(H2,27,28,30,32)

Standard InChI Key:  GQNXNDCMMGWDKD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   27.4105  -12.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.0876  -12.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6024  -11.3777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.9047  -12.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   33.7607  -11.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3550  -12.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7671  -12.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5851  -12.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5808  -11.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 27 28  1  0
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 30 31  2  0
 31 26  1  0
 13 32  1  0
 14 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4552539

   ---

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: 459.58

Molecular Weight (Monoisotopic): 459.1841

AlogP: 4.50

#Rotatable Bonds: 8

Polar Surface Area: 95.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.28

CX Basic pKa: 7.42

CX LogP: 3.02

CX LogD: 2.80

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: -2.07

References

1. Ma J, Ni X, Gao Y, Huang K, Liu J, Wang Y, Chen R, Wang C..  (2019)  Identification and biological evaluation of novel benzothiazole derivatives bearing a pyridine-semicarbazone moiety as apoptosis inducers via activation of procaspase-3 to caspase-3.,  10  (3): [PMID:31015910] [10.1039/C8MD00624E]

Source

Source(1):

• Scientific Literature