| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4455367
Max Phase: Preclinical
Molecular Formula: C22H19N9O
Molecular Weight: 425.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc2c(CCNc3nc(NCc4ccc5nonc5c4)c4nc[nH]c4n3)c[nH]c2c1
Standard InChI: InChI=1S/C22H19N9O/c1-2-4-16-15(3-1)14(11-24-16)7-8-23-22-28-20(19-21(29-22)27-12-26-19)25-10-13-5-6-17-18(9-13)31-32-30-17/h1-6,9,11-12,24H,7-8,10H2,(H3,23,25,26,27,28,29)
Standard InChI Key: DNVLQCVVSPBVES-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: 425.46 | Molecular Weight (Monoisotopic): 425.1713 | AlogP: 3.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 133.23 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.73 | CX Basic pKa: 6.61 | CX LogP: 3.11 | CX LogD: 3.08 |
| Aromatic Rings: 6 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: -1.10 |
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):