ID: ALA485458
Chembl Id: CHEMBL485458
PubChem CID: 10448715
Max Phase: Preclinical
Molecular Formula: C16H13ClO5
Molecular Weight: 320.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(C)cc2c1C(=O)c1c(O)cc(O)c(Cl)c1C2O
Standard InChI: InChI=1S/C16H13ClO5/c1-6-3-7-11(10(4-6)22-2)16(21)12-8(18)5-9(19)14(17)13(12)15(7)20/h3-5,15,18-20H,1-2H3
Standard InChI Key: XLQCTJILGLSGOE-UHFFFAOYSA-N
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| Natural Product: Yes | 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: 320.73 | Molecular Weight (Monoisotopic): 320.0452 | AlogP: 2.69 | #Rotatable Bonds: 1 |
| Polar Surface Area: 86.99 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.28 | CX Basic pKa: ┄ | CX LogP: 3.48 | CX LogD: 2.35 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: 1.41 |
| 1. Ayer WA, Trifonov LS. (1994) Anthraquinones and a 10-Hydroxyanthrone from Phialophora alba, 57 (2): [10.1021/np50104a021] |
| 2. Aly AH, Debbab A, Clements C, Edrada-Ebel R, Orlikova B, Diederich M, Wray V, Lin W, Proksch P.. (2011) NF kappa B inhibitors and antitrypanosomal metabolites from endophytic fungus Penicillium sp. isolated from Limonium tubiflorum., 19 (1): [PMID:21146414] [10.1016/j.bmc.2010.11.012] |
| 3. Elbanna AH, Khalil ZG, Bernhardt PV, Capon RJ.. (2021) Neobulgarones Revisited: Anti and Syn Bianthrones from an Australian Mud Dauber Wasp Nest-Associated Fungus, Penicillium sp. CMB-MD22., 84 (3.0): [PMID:33534571] [10.1021/acs.jnatprod.0c01035] |
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