SID47199245

ID: ALA1407368

Chembl Id: CHEMBL1407368

PubChem CID: 9512029

Max Phase: Preclinical

Molecular Formula: C22H19ClN2O7S

Molecular Weight: 490.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)O

Standard InChI:  InChI=1S/C22H19ClN2O7S/c1-12-3-5-14(6-4-12)24-18(26)10-25-21(29)17(33-22(25)30)9-13-7-15(23)20(16(8-13)31-2)32-11-19(27)28/h3-9H,10-11H2,1-2H3,(H,24,26)(H,27,28)/b17-9-

Standard InChI Key:  LVKWYVRJCVWPCV-MFOYZWKCSA-N

Alternative Forms

1. Parent:

   

   ALA1407368

   2-[2-chloranyl-6-methoxy-4-[(Z)-[3-[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]-2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanoic 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: 490.92

Molecular Weight (Monoisotopic): 490.0601

AlogP: 3.80

#Rotatable Bonds: 8

Polar Surface Area: 122.24

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.10

CX Basic pKa: ┄

CX LogP: 3.27

CX LogD: -0.20

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -1.76

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays