| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4749845
Max Phase: Preclinical
Molecular Formula: C13H27N3O2
Molecular Weight: 257.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCOC(=O)CCCCCNC(=N)N
Standard InChI: InChI=1S/C13H27N3O2/c1-2-3-4-8-11-18-12(17)9-6-5-7-10-16-13(14)15/h2-11H2,1H3,(H4,14,15,16)
Standard InChI Key: KBDVYCGLAGIMHQ-UHFFFAOYSA-N
Associated Targets(Human)
Trypsin 2137 Activities
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: 257.38 | Molecular Weight (Monoisotopic): 257.2103 | AlogP: 2.15 | #Rotatable Bonds: 11 |
| Polar Surface Area: 88.20 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 12.18 | CX LogP: 2.29 | CX LogD: -0.12 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.23 | Np Likeness Score: 0.30 |
References
| 1. Davoine C,Bouckaert C,Fillet M,Pochet L. (2020) Factor XII/XIIa inhibitors: Their discovery, development, and potential indications., 208 [PMID:32883641] [10.1016/j.ejmech.2020.112753] |
Source
Source(1):