SID24791597

ID: ALA1538718

Chembl Id: CHEMBL1538718

PubChem CID: 3839210

Max Phase: Preclinical

Molecular Formula: C22H15BrN2O6S

Molecular Weight: 515.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2cc3cc(Br)ccc3oc2=O)cs1

Standard InChI:  InChI=1S/C22H15BrN2O6S/c1-28-16-6-4-12-17(18(16)29-2)21(27)31-19(12)25-22-24-14(9-32-22)13-8-10-7-11(23)3-5-15(10)30-20(13)26/h3-9,19H,1-2H3,(H,24,25)

Standard InChI Key:  XPQARFFLJJCQBI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1538718

   6-Bromo-3-[2-(4,5-dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-ylamino)-thiazol-4-yl]-chromen-2-one

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: 515.34

Molecular Weight (Monoisotopic): 513.9834

AlogP: 4.98

#Rotatable Bonds: 5

Polar Surface Area: 99.89

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.92

CX Basic pKa: ┄

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -0.55

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays