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ID: ALA5269886
Max Phase: Preclinical
Molecular Formula: C15H24O
Molecular Weight: 220.36
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@@H]2[C@H](CC2(C)C)C(=C)CC[C@H]1O
Standard InChI: InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h12-14,16H,1-2,5-9H2,3-4H3/t12-,13-,14-/m1/s1
Standard InChI Key: CIIYOYPOMGIECX-MGPQQGTHSA-N
Associated Targets(Human)
PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
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MCF7 (126967 Activities)
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DLD-1 (17511 Activities)
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Molecule Features
| Natural Product: Yes | 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: 220.36 | Molecular Weight (Monoisotopic): 220.1827 | AlogP: 3.70 | #Rotatable Bonds: 0 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.62 | Np Likeness Score: 3.12 |
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):