SID24782759

ID: ALA3212346

PubChem CID: 9598188

Max Phase: Preclinical

Molecular Formula: C19H17N3O2

Molecular Weight: 319.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CNc1cccc2ccccc12)N/N=C/C=C/c1ccco1

Standard InChI:  InChI=1S/C19H17N3O2/c23-19(22-21-12-4-8-16-9-5-13-24-16)14-20-18-11-3-7-15-6-1-2-10-17(15)18/h1-13,20H,14H2,(H,22,23)/b8-4+,21-12+

Standard InChI Key:  UIJKQFNYUUOXOV-FBOXBXQOSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -7.6611   12.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    5.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    6.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717    7.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4527   12.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341   12.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4586   10.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1891   14.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6892   14.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1622    9.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681    8.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0
  1 21  1  0
  2 17  2  0
  3  7  1  0
  3 16  1  0
  4  5  1  0
  4 17  1  0
  5 24  2  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  2  0
  8 11  1  0
  8 12  2  0
  9 14  1  0
 10 13  1  0
 11 13  2  0
 12 15  1  0
 14 15  2  0
 16 17  1  0
 18 19  2  0
 18 20  1  0
 19 22  1  0
 20 23  2  0
 21 22  2  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212346

   N'-[(1E,2E)-3-(2-furyl)prop-2-enylidene]-2-(1-naphthylamino)acetohydrazide

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: 319.36

Molecular Weight (Monoisotopic): 319.1321

AlogP: 3.66

#Rotatable Bonds: 6

Polar Surface Area: 66.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.72

CX Basic pKa: 2.28

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: -1.59

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays