| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2314735
Max Phase: Preclinical
Molecular Formula: C22H23NO5
Molecular Weight: 381.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)Oc1c(OC)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4
Standard InChI: InChI=1S/C22H23NO5/c1-3-21(24)28-22-16-11-23-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13(16)4-5-18(22)25-2/h4-5,9-10,17H,3,6-8,11-12H2,1-2H3
Standard InChI Key: GZYOGNGJYUJUBO-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: 381.43 | Molecular Weight (Monoisotopic): 381.1576 | AlogP: 3.39 | #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: 5.27 | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: 0.92 |
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):