2-imino-5-((5-(3-nitrophenyl)furan-2-yl)methylene)thiazolidin-4-one

ID: ALA4455512

Chembl Id: CHEMBL4455512

PubChem CID: 155524866

Max Phase: Preclinical

Molecular Formula: C14H9N3O4S

Molecular Weight: 315.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C1NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1

Standard InChI:  InChI=1S/C14H9N3O4S/c15-14-16-13(18)12(22-14)7-10-4-5-11(21-10)8-2-1-3-9(6-8)17(19)20/h1-7H,(H2,15,16,18)/b12-7+

Standard InChI Key:  ZTDVAFBPHUYMFS-KPKJPENVSA-N

Alternative Forms

1. Parent:

   

   ALA4455512

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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: 315.31

Molecular Weight (Monoisotopic): 315.0314

AlogP: 2.99

#Rotatable Bonds: 3

Polar Surface Area: 109.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.85

CX Basic pKa: 1.47

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: -1.73

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