| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2314736
Max Phase: Preclinical
Molecular Formula: C25H29NO5
Molecular Weight: 423.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC(=O)Oc1c(OC)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4
Standard InChI: InChI=1S/C25H29NO5/c1-3-4-5-6-24(27)31-25-19-14-26-10-9-17-12-22-23(30-15-29-22)13-18(17)20(26)11-16(19)7-8-21(25)28-2/h7-8,12-13,20H,3-6,9-11,14-15H2,1-2H3
Standard InChI Key: QKTMOFCEKLXJHN-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: 423.51 | Molecular Weight (Monoisotopic): 423.2046 | AlogP: 4.57 | #Rotatable Bonds: 6 |
| 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: 4.89 | CX LogD: 4.88 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: 0.90 |
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):