| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3961893
Max Phase: Preclinical
Molecular Formula: C38H50N6O5
Molecular Weight: 670.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)/N=C(\N)c1ccc(CC2c3nc4cc(C5(C(=O)N6CCCC6)CCCC5)ccc4n3CCN2C(=O)OC(C)(C)C)cc1
Standard InChI: InChI=1S/C38H50N6O5/c1-36(2,3)48-34(46)41-31(39)26-13-11-25(12-14-26)23-30-32-40-28-24-27(38(17-7-8-18-38)33(45)42-19-9-10-20-42)15-16-29(28)43(32)21-22-44(30)35(47)49-37(4,5)6/h11-16,24,30H,7-10,17-23H2,1-6H3,(H2,39,41,46)
Standard InChI Key: QMUFQBIQMQJUED-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: 670.86 | Molecular Weight (Monoisotopic): 670.3843 | AlogP: 6.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 132.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 4.73 | CX LogP: 5.79 | CX LogD: 5.79 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.24 | Np Likeness Score: -0.75 |
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):