| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276096
Max Phase: Preclinical
Molecular Formula: C30H23N3O6S
Molecular Weight: 553.60
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\N=C(c3ccccc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)ccc1OC(=O)c1ccccc1
Standard InChI: InChI=1S/C30H23N3O6S/c1-38-27-19-20(12-17-26(27)39-30(35)22-10-6-3-7-11-22)18-25-29(34)33(28(32-25)21-8-4-2-5-9-21)23-13-15-24(16-14-23)40(31,36)37/h2-19H,1H3,(H2,31,36,37)/b25-18-
Standard InChI Key: UAPDIEQHDVVWQH-BWAHOGKJSA-N
Associated Targets(Human)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
DHFR Tclin Dihydrofolate reductase (3072 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 |
|---|
Properties
| Molecular Weight: 553.60 | Molecular Weight (Monoisotopic): 553.1308 | AlogP: 4.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 128.36 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.13 | CX Basic pKa: | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.21 | Np Likeness Score: -0.93 |
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):