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ID: ALA5276738
Max Phase: Preclinical
Molecular Formula: C32H21N3O3S
Molecular Weight: 527.61
Associated Items:
Representations
Canonical SMILES: O=C(c1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12
Standard InChI: InChI=1S/C32H21N3O3S/c36-30(28-17-9-11-22-10-7-8-16-27(22)28)31-29(23-18-20-26(21-19-23)35(37)38)33-32(39-31)34(24-12-3-1-4-13-24)25-14-5-2-6-15-25/h1-21H
Standard InChI Key: LGKLGEAOVKHAOQ-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase-1 9233 Activities
Cyclooxygenase-2 13999 Activities
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Arachidonate 5-lipoxygenase 6568 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 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: 527.61 | Molecular Weight (Monoisotopic): 527.1304 | AlogP: 8.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 9.19 | CX LogD: 9.19 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.12 | Np Likeness Score: -1.05 |
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] |
Source
Source(1):