1-(1,3-Diphenylallylidene)-2-isonicotinohydrazone

ID: ALA2296994

PubChem CID: 76313170

Max Phase: Preclinical

Molecular Formula: C21H17N3O

Molecular Weight: 327.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C(/C=C/c1ccccc1)c1ccccc1)c1ccncc1

Standard InChI:  InChI=1S/C21H17N3O/c25-21(19-13-15-22-16-14-19)24-23-20(18-9-5-2-6-10-18)12-11-17-7-3-1-4-8-17/h1-16H,(H,24,25)/b12-11+,23-20-

Standard InChI Key:  OWQVHPNKQSCIIN-GDTGVCFYSA-N

Molfile:  

     RDKit          2D

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   11.7826  -23.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7814  -24.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4963  -24.8833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2127  -24.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2098  -23.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4944  -23.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4920  -22.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2052  -21.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7762  -21.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9210  -22.4008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6343  -21.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -22.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6318  -21.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3524  -23.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0682  -23.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0672  -24.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7822  -24.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4964  -24.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4913  -23.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7758  -23.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3469  -20.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448  -19.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6286  -19.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9128  -19.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9185  -20.7573    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
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  6  1  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 12 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
 13 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2296994

   N-[(Z)-[(E)-1,3-diphenylprop-2-enylidene]amino]pyridine-4-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 327.39

Molecular Weight (Monoisotopic): 327.1372

AlogP: 3.93

#Rotatable Bonds: 5

Polar Surface Area: 54.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.84

CX Basic pKa: 3.05

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -0.89

References

1. Rudrapal M, Satyanandam RS, Swaroopini TS, Lakshmi TN, Jaha SK, Zaheera S.  (2013)  Synthesis and antibacterial activity of some new hydrazones,  22  (6): [10.1007/s00044-012-0278-5]

Source

Source(1):

• Scientific Literature