ID: ALA3335138
Chembl Id: CHEMBL3335138
PubChem CID: 118714263
Max Phase: Preclinical
Molecular Formula: C18H19IN2O2
Molecular Weight: 422.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccccc1I)c1ccc(CN2CCOCC2)cc1
Standard InChI: InChI=1S/C18H19IN2O2/c19-16-3-1-2-4-17(16)20-18(22)15-7-5-14(6-8-15)13-21-9-11-23-12-10-21/h1-8H,9-13H2,(H,20,22)
Standard InChI Key: VGPQSJIFIKOJNK-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: 422.27 | Molecular Weight (Monoisotopic): 422.0491 | AlogP: 3.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.60 | CX LogP: 3.72 | CX LogD: 3.65 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -1.84 |
| 1. Nagao S, Yamane Y, Funasaka S, Tanaka K, Miyazaki K, Kotake Y, Kamata J, Watanabe-Miyano S, Toyama O, Ozawa Y, Mizui Y, Okamoto K, Ito D.. (2014) Synthesis and structure-activity relationships of novel, potent, orally active hypoxia-inducible factor-1 inhibitors., 22 (19): [PMID:25139751] [10.1016/j.bmc.2014.07.020] |
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