| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA141054
Max Phase: Preclinical
Molecular Formula: C20H20INO4
Molecular Weight: 465.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(I)c1)[C@@H](O)C(C)(C)O2
Standard InChI: InChI=1S/C20H20INO4/c1-11(23)12-7-8-16-15(10-12)17(18(24)20(2,3)26-16)22-19(25)13-5-4-6-14(21)9-13/h4-10,17-18,24H,1-3H3,(H,22,25)/t17-,18+/m0/s1
Standard InChI Key: JICQARBDHYFCAY-ZWKOTPCHSA-N
Associated Targets(non-human)
Mus musculus 284745 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 465.29 | Molecular Weight (Monoisotopic): 465.0437 | AlogP: 3.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.57 | CX Basic pKa: | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: 0.04 |
References
| 1. Chan WN, Evans JM, Hadley MS, Herdon HJ, Jerman JC, Morgan HK, Stean TO, Thompson M, Upton N, Vong AK.. (1996) Synthesis of novel trans-4-(substituted-benzamido)-3,4-dihydro-2H-benzo[b]-pyran-3-ol derivatives as potential anticonvulsant agents with a distinctive binding profile., 39 (23): [PMID:8917640] [10.1021/jm960535w] |
Source
Source(1):