| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4753151
Max Phase: Preclinical
Molecular Formula: C19H27N3O4
Molecular Weight: 361.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCc1coc2cc(NC(=O)C(N)CCCCN)c(OC)cc2c1=O
Standard InChI: InChI=1S/C19H27N3O4/c1-3-6-12-11-26-16-10-15(17(25-2)9-13(16)18(12)23)22-19(24)14(21)7-4-5-8-20/h9-11,14H,3-8,20-21H2,1-2H3,(H,22,24)
Standard InChI Key: KBHBEOFEGNOIMI-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: 361.44 | Molecular Weight (Monoisotopic): 361.2002 | AlogP: 2.15 | #Rotatable Bonds: 9 |
| Polar Surface Area: 120.58 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.50 | CX Basic pKa: 10.19 | CX LogP: 1.36 | CX LogD: -1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: 0.14 |
References
| 1. Chen Y,Gao Y,He Y,Zhang G,Wen H,Wang Y,Wu QP,Cui H. (2021) Determining Essential Requirements for Fluorophore Selection in Various Fluorescence Applications Taking Advantage of Diverse Structure-Fluorescence Information of Chromone Derivatives., 64 (2.0): [PMID:33307695] [10.1021/acs.jmedchem.0c01508] |
Source
Source(1):