ID: ALA4455170
Chembl Id: CHEMBL4455170
PubChem CID: 155525076
Max Phase: Preclinical
Molecular Formula: C15H14FN3O4
Molecular Weight: 273.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N=C(N)c1ccc(NC(=O)c2ccccc2O)c(F)c1.O=CO
Standard InChI: InChI=1S/C14H12FN3O2.CH2O2/c15-10-7-8(13(16)17)5-6-11(10)18-14(20)9-3-1-2-4-12(9)19;2-1-3/h1-7,19H,(H3,16,17)(H,18,20);1H,(H,2,3)
Standard InChI Key: VHAFKQFYWGBEOY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 273.27 | Molecular Weight (Monoisotopic): 273.0914 | AlogP: 2.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 99.20 | Molecular Species: BASE | HBA: 3 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.92 | CX Basic pKa: 10.93 | CX LogP: 1.54 | CX LogD: 0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: -1.33 |
| 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] |
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