| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4797897
Max Phase: Preclinical
Molecular Formula: C18H25N3O3
Molecular Weight: 331.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCc1coc2cc(NC(=O)C(N)CCCCN)ccc2c1=O
Standard InChI: InChI=1S/C18H25N3O3/c1-2-5-12-11-24-16-10-13(7-8-14(16)17(12)22)21-18(23)15(20)6-3-4-9-19/h7-8,10-11,15H,2-6,9,19-20H2,1H3,(H,21,23)
Standard InChI Key: DQPALCIISYUKHT-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: 331.42 | Molecular Weight (Monoisotopic): 331.1896 | AlogP: 2.14 | #Rotatable Bonds: 8 |
| Polar Surface Area: 111.35 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.63 | CX Basic pKa: 10.21 | CX LogP: 1.70 | CX LogD: -1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: 0.02 |
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):