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

ID: ALA5285490

Chembl Id: CHEMBL5285490

Max Phase: Preclinical

Molecular Formula: C12H9N5OS2

Molecular Weight: 303.37

Names and Identifiers

Canonical SMILES:  Cc1nnc(/N=C2\NC(=O)/C(=C/c3cccnc3)S2)s1

Standard InChI:  InChI=1S/C12H9N5OS2/c1-7-16-17-12(19-7)15-11-14-10(18)9(20-11)5-8-3-2-4-13-6-8/h2-6H,1H3,(H,14,15,17,18)/b9-5-

Standard InChI Key:  PNHKXYSTFYQQNE-UITAMQMPSA-N

Alternative Forms

1. Parent:

   

   ALA5285490

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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: 303.37

Molecular Weight (Monoisotopic): 303.0249

AlogP: 2.13

#Rotatable Bonds: 2

Polar Surface Area: 80.13

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: 4.76

CX LogP: 1.28

CX LogD: 1.28

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -2.24

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