| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4550125
Max Phase: Preclinical
Molecular Formula: C23H20N8
Molecular Weight: 408.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(CNc2nc(NCCc3c[nH]c4ccccc34)nc3[nH]cnc23)cc1
Standard InChI: InChI=1S/C23H20N8/c24-11-15-5-7-16(8-6-15)12-27-21-20-22(29-14-28-20)31-23(30-21)25-10-9-17-13-26-19-4-2-1-3-18(17)19/h1-8,13-14,26H,9-10,12H2,(H3,25,27,28,29,30,31)
Standard InChI Key: WOMPARVIDDSNHP-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: 408.47 | Molecular Weight (Monoisotopic): 408.1811 | AlogP: 3.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 118.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.74 | CX Basic pKa: 5.72 | CX LogP: 3.61 | CX LogD: 3.59 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -1.07 |
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):