ID: ALA3228390
Chembl Id: CHEMBL3228390
PubChem CID: 90654288
Max Phase: Preclinical
Molecular Formula: C8H13IN2O
Molecular Weight: 152.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cccc/c1=N\CCO.I
Standard InChI: InChI=1S/C8H12N2O.HI/c1-10-6-3-2-4-8(10)9-5-7-11;/h2-4,6,11H,5,7H2,1H3;1H/b9-8+;
Standard InChI Key: ARSNTBLMFJBITG-HRNDJLQDSA-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: 152.20 | Molecular Weight (Monoisotopic): 152.0950 | AlogP: -0.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.52 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.90 | CX LogP: -0.06 | CX LogD: -2.48 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.63 | Np Likeness Score: -0.71 |
| 1. Rokach J, Hamel P, Hunter NR, Reader G, Rooney CS, Anderson PS, Cragoe EJ, Mandel LR.. (1979) Cyclic amidine inhibitors of indolamine N-methyltransferase., 22 (3): [PMID:423205] [10.1021/jm00189a004] |
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