ID: ALA285692
Chembl Id: CHEMBL285692
Cas Number: 90370-12-0
PubChem CID: 13298928
Max Phase: Preclinical
Molecular Formula: C14H12O3
Molecular Weight: 228.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2c(o1)c(C)cc1c(C)cc(=O)oc12
Standard InChI: InChI=1S/C14H12O3/c1-7-5-12(15)17-14-10(7)4-8(2)13-11(14)6-9(3)16-13/h4-6H,1-3H3
Standard InChI Key: QZOAPTQNJLZENV-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 228.25 | Molecular Weight (Monoisotopic): 228.0786 | AlogP: 3.46 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 43.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.55 | Np Likeness Score: 0.44 |
| 1. Rodighiero P, Guiotto A, Chilin A, Bordin F, Baccichetti F, Carlassare F, Vedaldi D, Caffieri S, Pozzan A, Dall'Acqua F.. (1996) Angular furoquinolinones, psoralen analogs: novel antiproliferative agents for skin diseases. Synthesis, biological activity, mechanism of action, and computer-aided studies., 39 (6): [PMID:8632436] [10.1021/jm950585l] |
| 2. Guiotto A, Rodighiero P, Manzini P, Pastorini G, Bordin F, Baccichetti F, Carlassare F, Vedaldi D, Dall'Acqua F, Tamaro M.. (1984) 6-Methylangelicins: a new series of potential photochemotherapeutic agents for the treatment of psoriasis., 27 (8): [PMID:6540313] [10.1021/jm00374a005] |
| 3. Carbone A, Montalbano A, Spanò V, Musante I, Galietta LJV, Barraja P.. (2019) Furocoumarins as multi-target agents in the treatment of cystic fibrosis., 180 [PMID:31319264] [10.1016/j.ejmech.2019.07.025] |
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