(2E,5Z)-5-[(4-methoxyphenyl)methylene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]thiazolidin-4-one

ID: ALA5279490

Chembl Id: CHEMBL5279490

Max Phase: Preclinical

Molecular Formula: C14H12N4O2S2

Molecular Weight: 332.41

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C2\S/C(=N/c3nnc(C)s3)NC2=O)cc1

Standard InChI:  InChI=1S/C14H12N4O2S2/c1-8-17-18-14(21-8)16-13-15-12(19)11(22-13)7-9-3-5-10(20-2)6-4-9/h3-7H,1-2H3,(H,15,16,18,19)/b11-7-

Standard InChI Key:  ZDXZUUFMRKCDHG-XFFZJAGNSA-N

Alternative Forms

1. Parent:

   

   ALA5279490

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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: 332.41

Molecular Weight (Monoisotopic): 332.0402

AlogP: 2.75

#Rotatable Bonds: 3

Polar Surface Area: 76.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.61

CX Basic pKa:

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -1.76

References

1. Ahmadi M, Bekeschus S, Weltmann KD, von Woedtke T, Wende K..  (2022)  Non-steroidal anti-inflammatory drugs: recent advances in the use of synthetic COX-2 inhibitors.,  13  (5.0): [PMID:35685617] [10.1039/d1md00280e]

Source

Source(1):

• Scientific Literature