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SID24830613
ID: ALA1393520
Chembl Id: CHEMBL1393520
PubChem CID: 6381580
Max Phase: Preclinical
Molecular Formula: C20H21N3O
Molecular Weight: 319.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(C)n(C2CC2)c1C
Standard InChI: InChI=1S/C20H21N3O/c1-13-11-16(15(3)22(13)17-9-10-17)12-19-14(2)21-23(20(19)24)18-7-5-4-6-8-18/h4-8,11-12,17H,9-10H2,1-3H3/b19-12+
Standard InChI Key: JNEYMYBIOHLKOV-XDHOZWIPSA-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: 319.41 | Molecular Weight (Monoisotopic): 319.1685 | AlogP: 4.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.60 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -1.82 |
References
| 1. PubChem BioAssay data set, |
