5-(3-fluorobenzylidene)-2-((5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl)imino)thiazolidin-4-one

ID: ALA5199491

Chembl Id: CHEMBL5199491

PubChem CID: 168290703

Max Phase: Preclinical

Molecular Formula: C18H10F2N4OS2

Molecular Weight: 400.44

Names and Identifiers

Canonical SMILES:  O=C1N/C(=N\c2nnc(-c3cccc(F)c3)s2)S/C1=C\c1cccc(F)c1

Standard InChI:  InChI=1S/C18H10F2N4OS2/c19-12-5-1-3-10(7-12)8-14-15(25)21-17(26-14)22-18-24-23-16(27-18)11-4-2-6-13(20)9-11/h1-9H,(H,21,22,24,25)/b14-8-

Standard InChI Key:  KRKCFDZWLZBPSQ-ZSOIEALJSA-N

Alternative Forms

1. Parent:

   

   ALA5199491

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 400.44

Molecular Weight (Monoisotopic): 400.0264

AlogP: 4.37

#Rotatable Bonds: 3

Polar Surface Area: 67.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.81

CX Basic pKa: ┄

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -1.98

References

1. De S, Aamna B, Sahu R, Parida S, Behera SK, Dan AK..  (2022)  Seeking heterocyclic scaffolds as antivirals against dengue virus.,  240  [PMID:35816877] [10.1016/j.ejmech.2022.114576]

2. Nascimento IJDS, Santos-Júnior PFDS, Aquino TM, Araújo-Júnior JX, Silva-Júnior EFD..  (2021)  Insights on Dengue and Zika NS5 RNA-dependent RNA polymerase (RdRp) inhibitors.,  224  [PMID:34274831] [10.1016/j.ejmech.2021.113698]

Source

Source(1):

• Scientific Literature