| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA526288
Max Phase: Preclinical
Molecular Formula: C21H15FO3
Molecular Weight: 334.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(F)cc1)c1cccc(Oc2cccc(O)c2)c1
Standard InChI: InChI=1S/C21H15FO3/c22-17-10-7-15(8-11-17)9-12-21(24)16-3-1-5-19(13-16)25-20-6-2-4-18(23)14-20/h1-14,23H/b12-9+
Standard InChI Key: YRDBOAINVBHTBQ-FMIVXFBMSA-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: 334.35 | Molecular Weight (Monoisotopic): 334.1005 | AlogP: 5.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.10 | CX Basic pKa: | CX LogP: 5.23 | CX LogD: 5.22 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -0.32 |
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):