| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3899919
Max Phase: Preclinical
Molecular Formula: C42H58N6O5
Molecular Weight: 726.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCOC(=O)/N=C(\N)c1ccc(CC2c3nc4cc(C5(C(=O)N6CCCC6)CCCC5)ccc4n3CCN2C(=O)OCCCCCC)cc1
Standard InChI: InChI=1S/C42H58N6O5/c1-3-5-7-13-27-52-40(50)45-37(43)32-17-15-31(16-18-32)29-36-38-44-34-30-33(42(21-9-10-22-42)39(49)46-23-11-12-24-46)19-20-35(34)47(38)25-26-48(36)41(51)53-28-14-8-6-4-2/h15-20,30,36H,3-14,21-29H2,1-2H3,(H2,43,45,50)
Standard InChI Key: XLEQJOHUTWJBQQ-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: 726.96 | Molecular Weight (Monoisotopic): 726.4469 | AlogP: 8.21 | #Rotatable Bonds: 15 |
| 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: 4.74 | CX LogP: 8.11 | CX LogD: 8.11 |
| Aromatic Rings: 3 | Heavy Atoms: 53 | QED Weighted: 0.09 | Np Likeness Score: -0.58 |
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):