| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4551377
Max Phase: Preclinical
Molecular Formula: C24H28F6N6O6
Molecular Weight: 382.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cc(N)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C20H26N6O2.2C2HF3O2/c21-15(9-13-5-2-1-3-6-13)20(28)26-8-4-7-16(26)19(27)24-12-14-10-17(22)25-18(23)11-14;2*3-2(4,5)1(6)7/h1-3,5-6,10-11,15-16H,4,7-9,12,21H2,(H,24,27)(H4,22,23,25);2*(H,6,7)/t15-,16+;;/m1../s1
Standard InChI Key: KEMZMZYCOVKVSV-AFMFUHLNSA-N
Associated Targets(Human)
Thrombin 11687 Activities
Associated Targets(non-human)
Trypsin I 1205 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 382.47 | Molecular Weight (Monoisotopic): 382.2117 | AlogP: 0.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 140.36 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.59 | CX LogP: 0.27 | CX LogD: -1.36 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -0.46 |
References
| 1. Ngo K, Collins-Kautz C, Gerstenecker S, Wagner B, Heine A, Klebe G.. (2020) Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?, 63 (6): [PMID:32011145] [10.1021/acs.jmedchem.9b02061] |
Source
Source(1):