SID17504888

ID: ALA3197798

Chembl Id: CHEMBL3197798

PubChem CID: 20846804

Max Phase: Preclinical

Molecular Formula: C22H20N2O5

Molecular Weight: 392.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(OCC(=O)N/N=C\c2ccc(-c3cccc(C(=O)O)c3)o2)c(C)c1

Standard InChI:  InChI=1S/C22H20N2O5/c1-14-6-8-19(15(2)10-14)28-13-21(25)24-23-12-18-7-9-20(29-18)16-4-3-5-17(11-16)22(26)27/h3-12H,13H2,1-2H3,(H,24,25)(H,26,27)/b23-12-

Standard InChI Key:  AHILHEZCIMYLDM-FMCGGJTJSA-N

Alternative Forms

1. Parent:

   

   ALA3197798

   3-[5-((Z)-{[(2,4-dimethylphenoxy)acetyl]hydrazono}methyl)-2-furyl]benzoic acid

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: 392.41

Molecular Weight (Monoisotopic): 392.1372

AlogP: 3.79

#Rotatable Bonds: 7

Polar Surface Area: 101.13

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.95

CX Basic pKa: ┄

CX LogP: 3.94

CX LogD: 0.75

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -1.55

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays