| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4740892
Max Phase: Preclinical
Molecular Formula: C13H19N3O2
Molecular Weight: 249.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCCCCC(=O)Oc1ccccc1
Standard InChI: InChI=1S/C13H19N3O2/c14-13(15)16-10-6-2-5-9-12(17)18-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H4,14,15,16)
Standard InChI Key: RKHOXYUPLFGJIK-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: 249.31 | Molecular Weight (Monoisotopic): 249.1477 | AlogP: 1.64 | #Rotatable Bonds: 7 |
| 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: 12.14 | CX LogP: 1.74 | CX LogD: -0.68 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.23 | Np Likeness Score: -0.08 |
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):