SID93577322

ID: ALA1734383

PubChem CID: 274061

Max Phase: Preclinical

Molecular Formula: C18H14N2O2

Molecular Weight: 290.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccccc1C=NN=Cc1c(O)ccc2ccccc12

Standard InChI:  InChI=1S/C18H14N2O2/c21-17-8-4-2-6-14(17)11-19-20-12-16-15-7-3-1-5-13(15)9-10-18(16)22/h1-12,21-22H

Standard InChI Key:  PHRNPTKIRJLLDZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.7739    3.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -0.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    1.9905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    1.1655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    3.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    3.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    3.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    4.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    3.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    2.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    4.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    3.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305   -1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  2 17  1  0
  3  4  1  0
  3 12  2  3
  4 18  2  3
  5  6  1  0
  5  7  1  0
  5 10  2  0
  6  8  2  0
  6 12  1  0
  7  9  1  0
  7 13  2  0
  8 11  1  0
  9 11  2  0
 10 14  1  0
 13 16  1  0
 14 16  2  0
 15 17  1  0
 18 15  1  0
 15 19  2  0
 17 20  2  0
 19 21  1  0
 20 22  1  0
 21 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1734383

   1-[[(2-Hydroxyphenyl)methylidenehydrazinylidene]methyl]naphthalen-2-ol

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: 290.32

Molecular Weight (Monoisotopic): 290.1055

AlogP: 3.70

#Rotatable Bonds: 3

Polar Surface Area: 65.18

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.27

CX Basic pKa: ┄

CX LogP: 3.82

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -0.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays