| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA456122
Max Phase: Preclinical
Molecular Formula: C22H18O4
Molecular Weight: 346.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1/C=C/C(=O)c1cccc(Oc2cccc(O)c2)c1
Standard InChI: InChI=1S/C22H18O4/c1-25-22-11-3-2-6-16(22)12-13-21(24)17-7-4-9-19(14-17)26-20-10-5-8-18(23)15-20/h2-15,23H,1H3/b13-12+
Standard InChI Key: WXHMYECHLCAJTI-OUKQBFOZSA-N
Associated Targets(non-human)
Agrobacterium tumefaciens 620 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: 346.38 | Molecular Weight (Monoisotopic): 346.1205 | AlogP: 5.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.10 | CX Basic pKa: | CX LogP: 4.93 | CX LogD: 4.92 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: -0.12 |
References
| 1. Ansari FL, Iftikhar F, Ihsan-Ul-Haq, Mirza B, Baseer M, Rashid U.. (2008) Solid-phase synthesis and biological evaluation of a parallel library of 2,3-dihydro-1,5-benzothiazepines., 16 (16): [PMID:18650096] [10.1016/j.bmc.2008.07.009] |
Source
Source(1):