| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3979276
Max Phase: Preclinical
Molecular Formula: C31H38N6O3
Molecular Weight: 542.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)/N=C(\N)c1ccc(CC2NCCn3c2nc2cc(C4(C(=O)N5CCCC5)CCCC4)ccc23)cc1
Standard InChI: InChI=1S/C31H38N6O3/c1-2-40-30(39)35-27(32)22-9-7-21(8-10-22)19-25-28-34-24-20-23(11-12-26(24)37(28)18-15-33-25)31(13-3-4-14-31)29(38)36-16-5-6-17-36/h7-12,20,25,33H,2-6,13-19H2,1H3,(H2,32,35,39)
Standard InChI Key: ATMALHVUQAHUDQ-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: 542.68 | Molecular Weight (Monoisotopic): 542.3005 | AlogP: 4.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 114.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.55 | CX LogP: 3.81 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.36 | Np Likeness Score: -0.70 |
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):