SID26665554

ID: ALA2004141

Chembl Id: CHEMBL2004141

Cas Number: 49582-19-6

PubChem CID: 9566818

Max Phase: Preclinical

Molecular Formula: C13H10N4S

Molecular Weight: 254.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C(=N/Nc1nc2ccccc2s1)\c1ccccn1

Standard InChI:  InChI=1S/C13H10N4S/c1-2-7-12-11(6-1)16-13(18-12)17-15-9-10-5-3-4-8-14-10/h1-9H,(H,16,17)/b15-9+

Standard InChI Key:  RJWORGFBUGFUNZ-OQLLNIDSSA-N

Alternative Forms

1. Parent:

   

   ALA2004141

   N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-amine

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: 254.32

Molecular Weight (Monoisotopic): 254.0626

AlogP: 3.14

#Rotatable Bonds: 3

Polar Surface Area: 50.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.73

CX Basic pKa: 3.13

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.58

Np Likeness Score: -2.61

References

1. PubChem BioAssay data set, 

2. Pape VF,Tóth S,Füredi A,Szebényi K,Lovrics A,Szabó P,Wiese M,Szakács G.  (2016)  Design, synthesis and biological evaluation of thiosemicarbazones, hydrazinobenzothiazoles and arylhydrazones as anticancer agents with a potential to overcome multidrug resistance.,  117  [PMID:27161177] [10.1016/j.ejmech.2016.03.078]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays