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ID: ALA5271224
Max Phase: Preclinical
Molecular Formula: C20H17N3O5
Molecular Weight: 379.37
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=c2\c(=O)[nH]n3c(=O)c4ccccc4nc23)cc(OC)c1OC
Standard InChI: InChI=1S/C20H17N3O5/c1-26-15-9-11(10-16(27-2)17(15)28-3)8-13-18-21-14-7-5-4-6-12(14)20(25)23(18)22-19(13)24/h4-10H,1-3H3,(H,22,24)/b13-8-
Standard InChI Key: SBBHTKBJRAVMMH-JYRVWZFOSA-N
Associated Targets(Human)
PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
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ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)
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PTGS2 Tclin COX-1/COX-2 (288 Activities)
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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 |
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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: 379.37 | Molecular Weight (Monoisotopic): 379.1168 | AlogP: 1.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.92 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.48 | CX Basic pKa: 2.92 | CX LogP: 1.88 | CX LogD: 1.66 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -0.44 |
References
| 1. Meshram MA, Bhise UO, Makhal PN, Kaki VR.. (2021) Synthetically-tailored and nature-derived dual COX-2/5-LOX inhibitors: Structural aspects and SAR., 225 [PMID:34479036] [10.1016/j.ejmech.2021.113804] |
| 2. 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):