| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2314737
Max Phase: Preclinical
Molecular Formula: C26H23NO5
Molecular Weight: 429.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1OC(=O)c1ccccc1)CN1CCc3cc4c(cc3C1C2)OCO4
Standard InChI: InChI=1S/C26H23NO5/c1-29-22-8-7-17-11-21-19-13-24-23(30-15-31-24)12-18(19)9-10-27(21)14-20(17)25(22)32-26(28)16-5-3-2-4-6-16/h2-8,12-13,21H,9-11,14-15H2,1H3
Standard InChI Key: CKRCAZQJQIFARK-UHFFFAOYSA-N
Associated Targets(Human)
Coagulation factor III 225 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: 429.47 | Molecular Weight (Monoisotopic): 429.1576 | AlogP: 4.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.24 | CX LogP: 4.91 | CX LogD: 4.90 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: 0.69 |
References
| 1. Ge HX, Zhang J, Chen L, Kou JP, Yu BY.. (2013) Chemical and microbial semi-synthesis of tetrahydroprotoberberines as inhibitors on tissue factor procoagulant activity., 21 (1): [PMID:23199480] [10.1016/j.bmc.2012.11.002] |
Source
Source(1):