ID: ALA4292060
Chembl Id: CHEMBL4292060
PubChem CID: 145988301
Max Phase: Preclinical
Molecular Formula: C19H19N3O5
Molecular Weight: 369.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(C3CC[C@@H](O)C3)c21
Standard InChI: InChI=1S/C19H19N3O5/c1-27-16-6-7-20-14(16)9-12-18-13(21-19(12)24)4-5-15(22(25)26)17(18)10-2-3-11(23)8-10/h4-7,9-11,20,23H,2-3,8H2,1H3,(H,21,24)/b12-9-/t10?,11-/m1/s1
Standard InChI Key: FRXFQAPKDHGHOQ-RRGFNCJCSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 369.38 | Molecular Weight (Monoisotopic): 369.1325 | AlogP: 3.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 117.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.50 | CX Basic pKa: ┄ | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: 0.26 |
| 1. Wilke KE, Fihn CA, Carlson EE.. (2018) Screening serine/threonine and tyrosine kinase inhibitors for histidine kinase inhibition., 26 (19): [PMID:29706527] [10.1016/j.bmc.2018.04.047] |
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