| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4563130
Max Phase: Preclinical
Molecular Formula: C19H23N7O2
Molecular Weight: 381.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCNc1nc(NCCc2c[nH]c3cc(OC)ccc23)nc2[nH]cnc12
Standard InChI: InChI=1S/C19H23N7O2/c1-27-8-7-20-17-16-18(24-11-23-16)26-19(25-17)21-6-5-12-10-22-15-9-13(28-2)3-4-14(12)15/h3-4,9-11,22H,5-8H2,1-2H3,(H3,20,21,23,24,25,26)
Standard InChI Key: ZLXTVKVQNMMHRR-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: 381.44 | Molecular Weight (Monoisotopic): 381.1913 | AlogP: 2.56 | #Rotatable Bonds: 9 |
| Polar Surface Area: 112.77 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.73 | CX Basic pKa: 6.62 | CX LogP: 1.83 | CX LogD: 1.82 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.33 | Np Likeness Score: -0.84 |
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):