ID: ALA3228393
Chembl Id: CHEMBL3228393
PubChem CID: 90654291
Max Phase: Preclinical
Molecular Formula: C7H11IN2
Molecular Weight: 122.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccn(C)c(=N)c1.I
Standard InChI: InChI=1S/C7H10N2.HI/c1-6-3-4-9(2)7(8)5-6;/h3-5,8H,1-2H3;1H
Standard InChI Key: FYZOLDNEGRSROJ-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: 122.17 | Molecular Weight (Monoisotopic): 122.0844 | AlogP: 0.81 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 28.78 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 13.58 | CX LogP: 0.65 | CX LogD: -1.77 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.53 | Np Likeness Score: -0.65 |
| 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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