(E)-8-(2-(1H-Benzo[d]imidazol-2-yl)hydrazono)-5,6,7,8-tetrahydroquinoline

ID: ALA4791490

PubChem CID: 162670961

Max Phase: Preclinical

Molecular Formula: C16H15N5

Molecular Weight: 277.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1cnc2c(c1)CCC/C2=N\Nc1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C16H15N5/c1-2-8-13-12(7-1)18-16(19-13)21-20-14-9-3-5-11-6-4-10-17-15(11)14/h1-2,4,6-8,10H,3,5,9H2,(H2,18,19,21)/b20-14+

Standard InChI Key:  RAKVRAHSECQXBX-XSFVSMFZSA-N

Molfile:  

 
     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   10.6386  -10.9046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9295  -11.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2204  -10.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2204  -10.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9295   -9.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9295   -8.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6386   -8.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3435   -8.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3435   -9.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6386  -10.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0526  -10.0874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7617   -9.6788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4708  -10.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5548  -10.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532  -11.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7618  -10.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2140   -9.7572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5790  -10.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9876  -11.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5790  -11.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7618  -11.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
 11 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 17  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 15 21  2  0
 16 18  2  0
 12 13  1  0
  9 11  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4791490

   ---

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: 277.33

Molecular Weight (Monoisotopic): 277.1327

AlogP: 3.11

#Rotatable Bonds: 2

Polar Surface Area: 65.96

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.25

CX Basic pKa: 5.45

CX LogP: 3.53

CX LogD: 3.36

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.71

Np Likeness Score: -1.05

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