| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA107822
Max Phase: Preclinical
Molecular Formula: C11H11IN4
Molecular Weight: 326.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncc(Cc2ccc(I)cc2)c(N)n1
Standard InChI: InChI=1S/C11H11IN4/c12-9-3-1-7(2-4-9)5-8-6-15-11(14)16-10(8)13/h1-4,6H,5H2,(H4,13,14,15,16)
Standard InChI Key: WOEHWYREEQSPPM-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 66 Activities
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: 326.14 | Molecular Weight (Monoisotopic): 326.0028 | AlogP: 1.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.16 | CX LogP: 2.69 | CX LogD: 2.50 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.83 | Np Likeness Score: -0.77 |
References
| 1. Crippen GM.. (1997) Validation of EGSITE2, a mixed integer program for deducing objective site models for experimental binding data., 40 (20): [PMID:9379435] [10.1021/jm970211n] |
Source
Source(1):