| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2314739
Max Phase: Preclinical
Molecular Formula: C28H25NO5
Molecular Weight: 455.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1OC(=O)/C=C/c1ccccc1)CN1CCc3cc4c(cc3C1C2)OCO4
Standard InChI: InChI=1S/C28H25NO5/c1-31-24-9-8-19-13-23-21-15-26-25(32-17-33-26)14-20(21)11-12-29(23)16-22(19)28(24)34-27(30)10-7-18-5-3-2-4-6-18/h2-10,14-15,23H,11-13,16-17H2,1H3/b10-7+
Standard InChI Key: UDPSOFMTFTZGDS-JXMROGBWSA-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: 455.51 | Molecular Weight (Monoisotopic): 455.1733 | AlogP: 4.70 | #Rotatable Bonds: 4 |
| 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: 5.29 | CX LogP: 5.44 | CX LogD: 5.44 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: 0.82 |
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):