(E)-N-(4-((diethylamino)methyl)phenyl)-2-(1-(pyridin-2-yl)ethylidene)hydrazinecarboxamide

ID: ALA4524470

PubChem CID: 155520088

Max Phase: Preclinical

Molecular Formula: C19H25N5O

Molecular Weight: 339.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)Cc1ccc(NC(=O)N/N=C(\C)c2ccccn2)cc1

Standard InChI:  InChI=1S/C19H25N5O/c1-4-24(5-2)14-16-9-11-17(12-10-16)21-19(25)23-22-15(3)18-8-6-7-13-20-18/h6-13H,4-5,14H2,1-3H3,(H2,21,23,25)/b22-15+

Standard InChI Key:  IBUCHDHHIZBNKG-PXLXIMEGSA-N

Molfile:  

 
     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
   26.4294  -25.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4282  -26.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1363  -26.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8459  -26.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8431  -25.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1345  -24.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7215  -24.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0139  -25.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5543  -26.5140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2613  -26.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9697  -26.5118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2600  -25.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6767  -26.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3851  -26.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0922  -26.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7977  -26.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5043  -26.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5034  -25.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7901  -24.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0864  -25.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3061  -24.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0141  -26.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5985  -25.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3065  -26.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3864  -27.3268    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  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  8 21  1  0
  8 22  1  0
 21 23  1  0
 22 24  1  0
 14 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4524470

   ---

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: 339.44

Molecular Weight (Monoisotopic): 339.2059

AlogP: 3.47

#Rotatable Bonds: 7

Polar Surface Area: 69.62

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.13

CX Basic pKa: 9.26

CX LogP: 2.58

CX LogD: 0.82

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -1.97

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