SID49825900

ID: ALA3199367

Chembl Id: CHEMBL3199367

PubChem CID: 25237190

Max Phase: Preclinical

Molecular Formula: C23H18F4N2O4

Molecular Weight: 462.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N/N=C/c2ccc(OC)c(COc3c(F)c(F)cc(F)c3F)c2)cc1

Standard InChI:  InChI=1S/C23H18F4N2O4/c1-31-16-6-4-14(5-7-16)23(30)29-28-11-13-3-8-19(32-2)15(9-13)12-33-22-20(26)17(24)10-18(25)21(22)27/h3-11H,12H2,1-2H3,(H,29,30)/b28-11+

Standard InChI Key:  KRAXBZCIHBHHCS-IPBVOBEMSA-N

Alternative Forms

1. Parent:

   

   ALA3199367

   4-methoxy-N-[(E)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]benzamide

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: 462.40

Molecular Weight (Monoisotopic): 462.1203

AlogP: 4.60

#Rotatable Bonds: 8

Polar Surface Area: 69.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.70

CX Basic pKa: 0.38

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.23

Np Likeness Score: -1.29

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays