| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA498300
Max Phase: Preclinical
Molecular Formula: C21H16O4
Molecular Weight: 332.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1cccc(O)c1)c1cccc(Oc2cccc(O)c2)c1
Standard InChI: InChI=1S/C21H16O4/c22-17-6-1-4-15(12-17)10-11-21(24)16-5-2-8-19(13-16)25-20-9-3-7-18(23)14-20/h1-14,22-23H/b11-10+
Standard InChI Key: VDVWTISKIQIBRZ-ZHACJKMWSA-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: 332.36 | Molecular Weight (Monoisotopic): 332.1049 | AlogP: 4.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.92 | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 4.77 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.52 | Np Likeness Score: 0.08 |
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):