| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4100146
Max Phase: Preclinical
Molecular Formula: C7H8IN3
Molecular Weight: 261.07
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(N)=Nc1ccc(I)cc1
Standard InChI: InChI=1S/C7H8IN3/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H,(H4,9,10,11)
Standard InChI Key: JMWQDIKJRCJGMY-UHFFFAOYSA-N
Associated Targets(Human)
Solute carrier family 22 member 2 261 Activities
Solute carrier family 22 member 3 143 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Solute carrier family 22 member 1 646 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 261.07 | Molecular Weight (Monoisotopic): 260.9763 | AlogP: 1.20 | #Rotatable Bonds: 1 |
| Polar Surface Area: 64.40 | Molecular Species: BASE | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.71 | CX LogP: 1.51 | CX LogD: -0.03 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.45 | Np Likeness Score: -1.21 |
References
| 1. Pan X, Iyer KA, Liu H, Sweet DH, Dukat M.. (2017) A new chemotype inhibitor for the human organic cation transporter 3 (hOCT3)., 27 (18): [PMID:28811134] [10.1016/j.bmcl.2017.08.008] |
Source
Source(1):