SID87544749

ID: ALA1715789

Chembl Id: CHEMBL1715789

PubChem CID: 5582352

Max Phase: Preclinical

Molecular Formula: C25H25N3O5

Molecular Weight: 447.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N\NC(=O)c2ccccc2O)ccc1OCC(=O)Nc1ccc(C)c(C)c1

Standard InChI:  InChI=1S/C25H25N3O5/c1-16-8-10-19(12-17(16)2)27-24(30)15-33-22-11-9-18(13-23(22)32-3)14-26-28-25(31)20-6-4-5-7-21(20)29/h4-14,29H,15H2,1-3H3,(H,27,30)(H,28,31)/b26-14-

Standard InChI Key:  UJGLINDXUJHLBI-WGARJPEWSA-N

Alternative Forms

1. Parent:

   

   ALA1715789

   N-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-hydroxybenzamide

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: 447.49

Molecular Weight (Monoisotopic): 447.1794

AlogP: 3.80

#Rotatable Bonds: 8

Polar Surface Area: 109.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.03

CX Basic pKa: 1.26

CX LogP: 4.93

CX LogD: 4.84

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -1.61

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays