N-(4-((dimethylamino)methyl)phenyl)-2-(diphenylmethylene)hydrazinecarboxamide

ID: ALA4521646

PubChem CID: 155542632

Max Phase: Preclinical

Molecular Formula: C23H24N4O

Molecular Weight: 372.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc(NC(=O)NN=C(c2ccccc2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C23H24N4O/c1-27(2)17-18-13-15-21(16-14-18)24-23(28)26-25-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,17H2,1-2H3,(H2,24,26,28)

Standard InChI Key:  CZDDIBMYNNZCII-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   40.5206   -9.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2290   -9.8359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.9361   -9.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6444   -9.8337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.9348   -8.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.3515   -9.4240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.0598   -9.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7669   -9.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4724   -9.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1790   -9.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1781   -8.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4648   -8.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7611   -8.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0611  -10.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5216   -8.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8141   -8.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1061   -8.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1100   -9.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8181   -9.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3972   -8.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6906   -8.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.9818   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6930   -9.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3527  -11.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3536  -11.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0625  -12.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7719  -11.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7675  -11.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
  1 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  1  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 14 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521646

   ---

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: 372.47

Molecular Weight (Monoisotopic): 372.1950

AlogP: 4.32

#Rotatable Bonds: 6

Polar Surface Area: 56.73

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.10

CX Basic pKa: 8.71

CX LogP: 4.70

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.29

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