| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3211077
Max Phase: Preclinical
Molecular Formula: C12H19N3O
Molecular Weight: 221.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(CC(C)C)=N\Oc1nc(C)cc(C)n1
Standard InChI: InChI=1S/C12H19N3O/c1-8(2)6-11(5)15-16-12-13-9(3)7-10(4)14-12/h7-8H,6H2,1-5H3/b15-11+
Standard InChI Key: MMZJKSVFQORMFM-RVDMUPIBSA-N
Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
Nuclear receptor ROR-gamma 89407 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 221.30 | Molecular Weight (Monoisotopic): 221.1528 | AlogP: 2.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.49 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.58 | Np Likeness Score: -0.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):