SID47196069

ID: ALA3207912

PubChem CID: 6873522

Max Phase: Preclinical

Molecular Formula: C27H25N3O5

Molecular Weight: 471.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(C(=O)N/N=C/c3cc(OC)c(OC)cc3OC)c3ccccc3n2)cc1

Standard InChI:  InChI=1S/C27H25N3O5/c1-32-19-11-9-17(10-12-19)23-14-21(20-7-5-6-8-22(20)29-23)27(31)30-28-16-18-13-25(34-3)26(35-4)15-24(18)33-2/h5-16H,1-4H3,(H,30,31)/b28-16+

Standard InChI Key:  CEUZLYKWOYURFG-LQKURTRISA-N

Molfile:  

     RDKit          2D

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 24 30  1  0
 25 31  2  0
 26 27  1  0
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 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3207912

   2-(4-methoxyphenyl)-N'-(2,4,5-trimethoxybenzylidene)-4-quinolinecarbohydrazide

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: 471.51

Molecular Weight (Monoisotopic): 471.1794

AlogP: 4.70

#Rotatable Bonds: 8

Polar Surface Area: 91.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.03

CX Basic pKa: 1.98

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.16

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays