| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4572649
Max Phase: Preclinical
Molecular Formula: C19H23N7O
Molecular Weight: 365.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCNc1nc(NCCc2c[nH]c3ccc(C)cc23)nc2[nH]cnc12
Standard InChI: InChI=1S/C19H23N7O/c1-12-3-4-15-14(9-12)13(10-22-15)5-6-21-19-25-17(20-7-8-27-2)16-18(26-19)24-11-23-16/h3-4,9-11,22H,5-8H2,1-2H3,(H3,20,21,23,24,25,26)
Standard InChI Key: CIILFYNBHYGKOT-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: 365.44 | Molecular Weight (Monoisotopic): 365.1964 | AlogP: 2.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 103.54 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.73 | CX Basic pKa: 5.75 | CX LogP: 2.50 | CX LogD: 2.49 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.36 | Np Likeness Score: -1.01 |
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):