| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3909953
Max Phase: Preclinical
Molecular Formula: C35H46N6O3
Molecular Weight: 598.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCOC(=O)/N=C(\N)c1ccc(CC2NCCn3c2nc2cc(C4(C(=O)N5CCCC5)CCCC4)ccc23)cc1
Standard InChI: InChI=1S/C35H46N6O3/c1-2-3-4-9-22-44-34(43)39-31(36)26-12-10-25(11-13-26)23-29-32-38-28-24-27(14-15-30(28)41(32)21-18-37-29)35(16-5-6-17-35)33(42)40-19-7-8-20-40/h10-15,24,29,37H,2-9,16-23H2,1H3,(H2,36,39,43)
Standard InChI Key: VFJJVYVHWTWNPY-UHFFFAOYSA-N
Associated Targets(non-human)
Thrombin 80 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: 598.79 | Molecular Weight (Monoisotopic): 598.3631 | AlogP: 5.78 | #Rotatable Bonds: 10 |
| Polar Surface Area: 114.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.55 | CX LogP: 5.67 | CX LogD: 5.29 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.17 | Np Likeness Score: -0.52 |
References
| 1. Chen D, Shi J, Liu J, Zhang X, Deng X, Yang Y, Cui S, Zhu Q, Gong G, Xu Y.. (2017) Design, synthesis and antithrombotic evaluation of novel non-peptide thrombin inhibitors., 25 (2): [PMID:27884512] [10.1016/j.bmc.2016.11.012] |
Source
Source(1):