ID: ALA3335137
Chembl Id: CHEMBL3335137
Cas Number: 333357-44-1
PubChem CID: 762138
Max Phase: Preclinical
Molecular Formula: C18H20N2O2
Molecular Weight: 296.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccccc1)c1ccc(CN2CCOCC2)cc1
Standard InChI: InChI=1S/C18H20N2O2/c21-18(19-17-4-2-1-3-5-17)16-8-6-15(7-9-16)14-20-10-12-22-13-11-20/h1-9H,10-14H2,(H,19,21)
Standard InChI Key: CBCNPBXVHORZNA-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: 296.37 | Molecular Weight (Monoisotopic): 296.1525 | AlogP: 2.77 | #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: 2.79 | CX LogD: 2.72 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.94 | Np Likeness Score: -1.73 |
| 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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