SID47194492

ID: ALA3193786

Chembl Id: CHEMBL3193786

PubChem CID: 19578235

Max Phase: Preclinical

Molecular Formula: C26H24N2O6S2

Molecular Weight: 524.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(SC)cc1

Standard InChI:  InChI=1S/C26H24N2O6S2/c1-4-33-25(32)22-15(2)27-26-28(23(22)17-7-11-19(35-3)12-8-17)24(31)20(36-26)13-16-5-9-18(10-6-16)34-14-21(29)30/h5-13,23H,4,14H2,1-3H3,(H,29,30)/b20-13+

Standard InChI Key:  RAHUOJTWCHPLKH-DEDYPNTBSA-N

Alternative Forms

1. Parent:

   

   ALA3193786

   {4-[(6-(ethoxycarbonyl)-7-methyl-5-[4-(methylsulfanyl)phenyl]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2(3H)-ylidene)methyl]phenoxy}acetic 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: 524.62

Molecular Weight (Monoisotopic): 524.1076

AlogP: 2.98

#Rotatable Bonds: 8

Polar Surface Area: 107.19

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.51

CX Basic pKa: 2.65

CX LogP: 4.36

CX LogD: 1.29

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -1.48

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays