| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4584434
Max Phase: Preclinical
Molecular Formula: C16H16FN3O5
Molecular Weight: 303.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(=O)Nc2ccc(C(=N)N)c(F)c2)c1O.O=CO
Standard InChI: InChI=1S/C15H14FN3O3.CH2O2/c1-22-12-4-2-3-10(13(12)20)15(21)19-8-5-6-9(14(17)18)11(16)7-8;2-1-3/h2-7,20H,1H3,(H3,17,18)(H,19,21);1H,(H,2,3)
Standard InChI Key: XQCPHJQKEMSXFO-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 |
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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: 303.29 | Molecular Weight (Monoisotopic): 303.1019 | AlogP: 2.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 108.43 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.43 | CX Basic pKa: 9.53 | CX LogP: 1.30 | CX LogD: 0.45 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: -1.05 |
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):