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SID24275937
ID: ALA1483649
Chembl Id: CHEMBL1483649
PubChem CID: 5296010
Max Phase: Preclinical
Molecular Formula: C18H17N3O2
Molecular Weight: 307.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CN(C)c1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
Standard InChI: InChI=1S/C18H17N3O2/c1-21(2)14-10-7-13(8-11-14)9-12-17-19-18(23-20-17)15-5-3-4-6-16(15)22/h3-12,22H,1-2H3/b12-9+
Standard InChI Key: CLAYRKVILRITPE-FMIVXFBMSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
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 |
|---|
Calculated Properties
| Molecular Weight: 307.35 | Molecular Weight (Monoisotopic): 307.1321 | AlogP: 3.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.27 | CX Basic pKa: 4.73 | CX LogP: 4.88 | CX LogD: 4.83 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -0.73 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
