(E)-2-(2-(5,6-Dihydro-7H-cyclopenta[b]pyridin-7-ylidene)-hydrazinyl)benzo[d]thiazole

ID: ALA4785055

PubChem CID: 162666687

Max Phase: Preclinical

Molecular Formula: C15H12N4S

Molecular Weight: 280.36

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H12N4S/c1-2-6-13-11(5-1)17-15(20-13)19-18-12-8-7-10-4-3-9-16-14(10)12/h1-6,9H,7-8H2,(H,17,19)/b18-12+

Standard InChI Key:  QPWOORSXXPGRNW-LDADJPATSA-N

Molfile:  

 
     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
   13.6705  -10.1443    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3402   -9.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9467   -8.8492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6558   -9.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4850  -10.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0915  -10.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8687  -10.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0395   -9.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4289   -9.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5418   -9.2304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9940   -9.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5850  -10.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8800   -9.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709  -10.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709  -11.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8800  -11.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5850  -11.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0467   -9.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8612   -8.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1915   -9.6661    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  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 18 19  1  0
 19 20  1  0
 12 20  1  0
 13 18  1  0
 11 20  2  0
  2 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4785055

   ---

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: 280.36

Molecular Weight (Monoisotopic): 280.0783

AlogP: 3.45

#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: 9.22

CX Basic pKa: 3.31

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -1.62

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