SID24795683

ID: ALA1613237

Chembl Id: CHEMBL1613237

PubChem CID: 2936589

Max Phase: Preclinical

Molecular Formula: C22H24FN3O3S

Molecular Weight: 429.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCc2ccc(F)cc2)C1=S

Standard InChI:  InChI=1S/C22H24FN3O3S/c1-3-25-21(28)19(14-20(27)24-17-8-10-18(29-2)11-9-17)26(22(25)30)13-12-15-4-6-16(23)7-5-15/h4-11,19H,3,12-14H2,1-2H3,(H,24,27)

Standard InChI Key:  DFAOJYNQKANGRY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1613237

   2-{1-ethyl-3-[2-(4-fluorophenyl)ethyl]-5-oxo-2-thioxo-4-imidazolidinyl}-N-(4-methoxyphenyl)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: 429.52

Molecular Weight (Monoisotopic): 429.1522

AlogP: 3.22

#Rotatable Bonds: 8

Polar Surface Area: 61.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.29

CX Basic pKa: ┄

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -1.53

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays