ID: ALA3228392
Chembl Id: CHEMBL3228392
PubChem CID: 90654290
Max Phase: Preclinical
Molecular Formula: C7H8IN3
Molecular Weight: 133.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cccc(C#N)c1=N.I
Standard InChI: InChI=1S/C7H7N3.HI/c1-10-4-2-3-6(5-8)7(10)9;/h2-4,9H,1H3;1H
Standard InChI Key: LKNIISCXTVFQBT-UHFFFAOYSA-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: 133.15 | Molecular Weight (Monoisotopic): 133.0640 | AlogP: 0.38 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 52.57 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.24 | CX LogP: 0.21 | CX LogD: -2.06 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.55 | Np Likeness Score: -1.72 |
| 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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