ID: ALA5267001
Chembl Id: CHEMBL5267001
Max Phase: Preclinical
Molecular Formula: C14H14N4O4S2
Molecular Weight: 366.42
Associated Items:
Canonical SMILES: COc1cc(-c2nnc(/N=C3\NC(=O)CS3)s2)cc(OC)c1OC
Standard InChI: InChI=1S/C14H14N4O4S2/c1-20-8-4-7(5-9(21-2)11(8)22-3)12-17-18-14(24-12)16-13-15-10(19)6-23-13/h4-5H,6H2,1-3H3,(H,15,16,18,19)
Standard InChI Key: GFTBZCVTMAPTNR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 366.42 | Molecular Weight (Monoisotopic): 366.0456 | AlogP: 2.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 94.93 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.52 | CX Basic pKa: | CX LogP: 1.80 | CX LogD: 1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: -0.85 |
| 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(1):
