(E)-2-(2-(6,7-Dihydroquinolin-8(5H)-ylidene)hydrazinyl)-benzo[d]thiazole

ID: ALA4794734

PubChem CID: 122461995

Max Phase: Preclinical

Molecular Formula: C16H14N4S

Molecular Weight: 294.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1cnc2c(c1)CCC/C2=N\Nc1nc2ccccc2s1

Standard InChI:  InChI=1S/C16H14N4S/c1-2-9-14-12(7-1)18-16(21-14)20-19-13-8-3-5-11-6-4-10-17-15(11)13/h1-2,4,6-7,9-10H,3,5,8H2,(H,18,20)/b19-13+

Standard InChI Key:  GYINVIIQVGQIDJ-CPNJWEJPSA-N

Molfile:  

 
     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   13.2246  -10.4954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1406   -9.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8838   -9.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4316   -9.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0230  -10.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4316  -11.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2488  -11.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6574  -10.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2488   -9.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4315   -9.2764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7224   -9.6850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3084  -10.5022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5993  -10.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902  -10.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902   -9.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5993   -9.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5993   -8.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3084   -8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0134   -8.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0134   -9.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3084   -9.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
  5  6  2  0
 10 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 12 21  1  0
 16 21  2  0
 11 20  2  0
  2 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4794734

   ---

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: 294.38

Molecular Weight (Monoisotopic): 294.0939

AlogP: 3.84

#Rotatable Bonds: 2

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: 9.23

CX Basic pKa: 3.33

CX LogP: 4.39

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -1.72

References

1. Chen G,Niu C,Yi J,Sun L,Cao H,Fang Y,Jin T,Li Y,Lou C,Kang J,Wei W,Zhu J.  (2019)  Novel Triapine Derivative Induces Copper-Dependent Cell Death in Hematopoietic Cancers.,  62  (6.0): [PMID:30835473] [10.1021/acs.jmedchem.8b01996]

Source

Source(1):

• Scientific Literature