ID: ALA373338
Chembl Id: CHEMBL373338
PubChem CID: 6604599
Max Phase: Preclinical
Molecular Formula: C18H16O7
Molecular Weight: 344.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)C(=O)[C@]12C
Standard InChI: InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3/t11-,18+/m0/s1
Standard InChI Key: CUCUKLJLRRAKFN-BBATYDOGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 344.32 | Molecular Weight (Monoisotopic): 344.0896 | AlogP: 1.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 117.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.46 | CX Basic pKa: ┄ | CX LogP: 2.39 | CX LogD: 2.11 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: 1.80 |
| 1. Cherkasov A, Shi Z, Fallahi M, Hammond GL.. (2005) Successful in silico discovery of novel nonsteroidal ligands for human sex hormone binding globulin., 48 (9): [PMID:15857126] [10.1021/jm049087f] |
| 2. PubChem BioAssay data set, |
Source(2):
