ID: ALA4464957
Chembl Id: CHEMBL4464957
PubChem CID: 155530999
Max Phase: Preclinical
Molecular Formula: C19H13NO4
Molecular Weight: 319.32
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1Oc2ccccc2CC1C(=O)Oc1nccc2ccccc12
Standard InChI: InChI=1S/C19H13NO4/c21-18-15(11-13-6-2-4-8-16(13)23-18)19(22)24-17-14-7-3-1-5-12(14)9-10-20-17/h1-10,15H,11H2
Standard InChI Key: BVLZJTFYXKQJJG-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 319.32 | Molecular Weight (Monoisotopic): 319.0845 | AlogP: 2.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.77 | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.41 | Np Likeness Score: -0.10 |
| 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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