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

ID: ALA4526784

PubChem CID: 155544542

Max Phase: Preclinical

Molecular Formula: C25H28N4O

Molecular Weight: 400.53

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H28N4O/c1-3-29(4-2)19-20-15-17-23(18-16-20)26-25(30)28-27-24(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-18H,3-4,19H2,1-2H3,(H2,26,28,30)

Standard InChI Key:  FXGATYZTDNGXQN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.3236  -16.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320  -16.9471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390  -16.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4474  -16.9449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378  -15.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1545  -16.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8628  -16.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5699  -16.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2754  -16.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9820  -16.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9811  -15.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2678  -15.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5641  -15.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8641  -17.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246  -15.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171  -15.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090  -15.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130  -16.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211  -16.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002  -15.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936  -15.7297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847  -15.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960  -16.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557  -18.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566  -18.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8655  -19.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5749  -18.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5705  -18.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895  -16.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782  -15.7338    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
 23 29  1  0
 22 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4526784

   ---

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: 400.53

Molecular Weight (Monoisotopic): 400.2263

AlogP: 5.10

#Rotatable Bonds: 8

Polar Surface Area: 56.73

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.10

CX Basic pKa: 9.26

CX LogP: 5.31

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -1.35

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