ID: ALA3341904
Chembl Id: CHEMBL3341904
PubChem CID: 17860295
Max Phase: Preclinical
Molecular Formula: C13H8Cl2INO2
Molecular Weight: 408.02
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(I)ccc1O
Standard InChI: InChI=1S/C13H8Cl2INO2/c14-7-3-8(15)5-10(4-7)17-13(19)11-6-9(16)1-2-12(11)18/h1-6,18H,(H,17,19)
Standard InChI Key: OLACLIUUVMOFGQ-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: 408.02 | Molecular Weight (Monoisotopic): 406.8977 | AlogP: 4.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.50 | CX Basic pKa: ┄ | CX LogP: 4.90 | CX LogD: 4.65 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.72 | Np Likeness Score: -1.66 |
| 1. Ye N, Ding Y, Wild C, Shen Q, Zhou J.. (2014) Small molecule inhibitors targeting activator protein 1 (AP-1)., 57 (16): [PMID:24831826] [10.1021/jm5004733] |
Source(1):
