| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4537596
Max Phase: Preclinical
Molecular Formula: C16H17N3O4
Molecular Weight: 269.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=N)N)ccc1NC(=O)c1ccccc1O.O=CO
Standard InChI: InChI=1S/C15H15N3O2.CH2O2/c1-9-8-10(14(16)17)6-7-12(9)18-15(20)11-4-2-3-5-13(11)19;2-1-3/h2-8,19H,1H3,(H3,16,17)(H,18,20);1H,(H,2,3)
Standard InChI Key: IQEMBYGIMDOWKH-UHFFFAOYSA-N
Associated Targets(Human)
Kallikrein 5 307 Activities
Kallikrein 1 594 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: 269.30 | Molecular Weight (Monoisotopic): 269.1164 | AlogP: 2.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 99.20 | Molecular Species: BASE | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.93 | CX Basic pKa: 11.61 | CX LogP: 1.94 | CX LogD: 1.32 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: -1.13 |
References
| 1. White GV, Edgar EV, Holmes DS, Lewell XQ, Liddle J, Polyakova O, Smith KJ, Thorpe JH, Walker AL, Wang Y, Young RJ, Hovnanian A.. (2019) Kallikrein 5 inhibitors identified through structure based drug design in search for a treatment for Netherton Syndrome., 29 (6): [PMID:30691925] [10.1016/j.bmcl.2019.01.020] |
Source
Source(1):