| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA456123
Max Phase: Preclinical
Molecular Formula: C23H20O5
Molecular Weight: 376.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C(=O)c2cccc(Oc3cccc(O)c3)c2)cc1OC
Standard InChI: InChI=1S/C23H20O5/c1-26-22-12-10-16(13-23(22)27-2)9-11-21(25)17-5-3-7-19(14-17)28-20-8-4-6-18(24)15-20/h3-15,24H,1-2H3/b11-9+
Standard InChI Key: JKPCDKNGEUXMKN-PKNBQFBNSA-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: 376.41 | Molecular Weight (Monoisotopic): 376.1311 | AlogP: 5.10 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.10 | CX Basic pKa: | CX LogP: 4.77 | CX LogD: 4.76 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: 0.05 |
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):