| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2314738
Max Phase: Preclinical
Molecular Formula: C28H25NO7
Molecular Weight: 487.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1OC(=O)c1ccccc1OC(C)=O)CN1CCc3cc4c(cc3C1C2)OCO4
Standard InChI: InChI=1S/C28H25NO7/c1-16(30)35-23-6-4-3-5-19(23)28(31)36-27-21-14-29-10-9-18-12-25-26(34-15-33-25)13-20(18)22(29)11-17(21)7-8-24(27)32-2/h3-8,12-13,22H,9-11,14-15H2,1-2H3
Standard InChI Key: CDNHSECVYMXQPU-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: 487.51 | Molecular Weight (Monoisotopic): 487.1631 | AlogP: 4.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.53 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.21 | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: 0.62 |
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):