SID17510034

ID: ALA3212807

PubChem CID: 46495962

Max Phase: Preclinical

Molecular Formula: C26H21N3O4

Molecular Weight: 439.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CNc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)/C=C/c2ccco2)cc1

Standard InChI:  InChI=1S/C26H21N3O4/c30-25(18-27-24-9-3-6-20-5-1-2-8-23(20)24)29-28-17-19-10-12-22(13-11-19)33-26(31)15-14-21-7-4-16-32-21/h1-17,27H,18H2,(H,29,30)/b15-14+,28-17+

Standard InChI Key:  NCONQZSJSJJAMU-MVUNRXBLSA-N

Molfile:  

     RDKit          2D

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   -1.2795   19.6061    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
   -2.7926   14.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8717    7.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5812    5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4568   10.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587   10.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   15.0111    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
   -2.4981   18.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153   16.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   17.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   19.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2345   21.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0
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 28 31  2  0
 29 30  2  0
 31 33  1  0
 32 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212807

   (E)-3-(2-furyl)acrylic acid [4-[[[2-(1-naphthylamino)acetyl]hydrazono]methyl]phenyl] ester

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: 439.47

Molecular Weight (Monoisotopic): 439.1532

AlogP: 4.61

#Rotatable Bonds: 8

Polar Surface Area: 92.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.70

CX Basic pKa: 2.06

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.14

Np Likeness Score: -1.36

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays