SID4242472

ID: ALA1578584

Chembl Id: CHEMBL1578584

PubChem CID: 3237327

Max Phase: Preclinical

Molecular Formula: C20H22N2O4S

Molecular Weight: 386.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-c2nc(CSCC(=O)NCc3ccco3)c(C)o2)cc1

Standard InChI:  InChI=1S/C20H22N2O4S/c1-3-24-16-8-6-15(7-9-16)20-22-18(14(2)26-20)12-27-13-19(23)21-11-17-5-4-10-25-17/h4-10H,3,11-13H2,1-2H3,(H,21,23)

Standard InChI Key:  DOVJOUHJSWWBDX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1578584

   2-[[2-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methylthio]-N-(2-furanylmethyl)acetamide

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: 386.47

Molecular Weight (Monoisotopic): 386.1300

AlogP: 4.19

#Rotatable Bonds: 9

Polar Surface Area: 77.50

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.63

CX Basic pKa: 0.70

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -2.20

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays