SID24822397

ID: ALA1542854

Chembl Id: CHEMBL1542854

PubChem CID: 1164596

Max Phase: Preclinical

Molecular Formula: C20H15ClN2O5

Molecular Weight: 398.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1ccc2c(c1)OCCO2

Standard InChI:  InChI=1S/C20H15ClN2O5/c21-14-11-13(4-5-15(14)23-20(25)17-2-1-7-26-17)22-19(24)12-3-6-16-18(10-12)28-9-8-27-16/h1-7,10-11H,8-9H2,(H,22,24)(H,23,25)

Standard InChI Key:  VAGNSHOVECQQTP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1542854

   N-[3-chloro-4-[[2-furanyl(oxo)methyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamide

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: 398.80

Molecular Weight (Monoisotopic): 398.0669

AlogP: 4.21

#Rotatable Bonds: 4

Polar Surface Area: 89.80

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.44

CX Basic pKa: ┄

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -1.84

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays