| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276315
Max Phase: Preclinical
Molecular Formula: C21H22N10O5S2
Molecular Weight: 558.61
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
Standard InChI: InChI=1S/C21H22N10O5S2/c1-12(19-13(2)30(28-25-19)15-4-8-17(9-5-15)37(22,33)34)24-27-21(32)20-14(3)31(29-26-20)16-6-10-18(11-7-16)38(23,35)36/h4-11H,1-3H3,(H,27,32)(H2,22,33,34)(H2,23,35,36)/b24-12+
Standard InChI Key: FRFCJIAKYHYRNY-WYMPLXKRSA-N
Associated Targets(Human)
PTGS2 Tclin COX-1/COX-2 (288 Activities)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 558.61 | Molecular Weight (Monoisotopic): 558.1216 | AlogP: -0.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 223.20 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.79 | CX Basic pKa: | CX LogP: 0.60 | CX LogD: 0.59 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.20 | Np Likeness Score: -1.56 |
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):