| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4472913
Max Phase: Preclinical
Molecular Formula: C21H20N8O
Molecular Weight: 400.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1cc(CNc2nc(NCCc3c[nH]c4ccccc34)nc3[nH]cnc23)cc[nH]1
Standard InChI: InChI=1S/C21H20N8O/c30-17-9-13(5-7-22-17)10-25-19-18-20(27-12-26-18)29-21(28-19)23-8-6-14-11-24-16-4-2-1-3-15(14)16/h1-5,7,9,11-12,24H,6,8,10H2,(H,22,30)(H3,23,25,26,27,28,29)
Standard InChI Key: WNHXGCBKCSGHMH-UHFFFAOYSA-N
Associated Targets(Human)
Inositol hexakisphosphate kinase 1 80 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 400.45 | Molecular Weight (Monoisotopic): 400.1760 | AlogP: 2.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.71 | CX Basic pKa: 6.61 | CX LogP: 1.53 | CX LogD: 1.51 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.29 | Np Likeness Score: -0.75 |
References
| 1. Wormald MM, Ernst G, Wei H, Barrow JC.. (2019) Synthesis and characterization of novel isoform-selective IP6K1 inhibitors., 29 (19): [PMID:31445853] [10.1016/j.bmcl.2019.126628] |
Source
Source(1):