allyl 2-chloro-5-(5-((5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)furan-2-yl)benzoate

ID: ALA4568120

Chembl Id: CHEMBL4568120

PubChem CID: 5919090

Max Phase: Preclinical

Molecular Formula: C18H13ClN2O4S

Molecular Weight: 388.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)ccc1Cl

Standard InChI:  InChI=1S/C18H13ClN2O4S/c1-2-7-24-17(23)12-8-10(3-5-13(12)19)15-6-4-11(25-15)9-14-16(22)21-18(26)20-14/h2-6,8-9H,1,7H2,(H2,20,21,22,26)/b14-9+

Standard InChI Key:  SMIWRILWBDJESB-NTEUORMPSA-N

Alternative Forms

1. Parent:

   

   ALA4568120

   Prop-2-EN-1-YL 2-chloro-5-(5-{[(4E)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}furan-2-YL)benzoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 388.83

Molecular Weight (Monoisotopic): 388.0285

AlogP: 3.29

#Rotatable Bonds: 5

Polar Surface Area: 80.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.85

CX Basic pKa:

CX LogP: 3.53

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.35

Np Likeness Score: -1.17

References

1. Wang Y, Dou X, Jiang L, Jin H, Zhang L, Zhang L, Liu Z..  (2019)  Discovery of novel glycogen synthase kinase-3α inhibitors: Structure-based virtual screening, preliminary SAR and biological evaluation for treatment of acute myeloid leukemia.,  171  [PMID:30925338] [10.1016/j.ejmech.2019.03.039]

Source

Source(1):

• Scientific Literature