| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3890936
Max Phase: Preclinical
Molecular Formula: C44H46N6O5
Molecular Weight: 738.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N/C(=N\C(=O)OCc1ccccc1)c1ccc(CC2c3nc4cc(C5(C(=O)N6CCCC6)CCCC5)ccc4n3CCN2C(=O)OCc2ccccc2)cc1
Standard InChI: InChI=1S/C44H46N6O5/c45-39(47-42(52)54-29-32-11-3-1-4-12-32)34-17-15-31(16-18-34)27-38-40-46-36-28-35(44(21-7-8-22-44)41(51)48-23-9-10-24-48)19-20-37(36)49(40)25-26-50(38)43(53)55-30-33-13-5-2-6-14-33/h1-6,11-20,28,38H,7-10,21-27,29-30H2,(H2,45,47,52)
Standard InChI Key: UTRHHFYSMSXJRH-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: 738.89 | Molecular Weight (Monoisotopic): 738.3530 | AlogP: 7.45 | #Rotatable Bonds: 9 |
| 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: 7.13 | CX LogD: 7.13 |
| Aromatic Rings: 5 | Heavy Atoms: 55 | QED Weighted: 0.12 | Np Likeness Score: -0.68 |
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):