ID: ALA488527
Chembl Id: CHEMBL488527
PubChem CID: 44576128
Max Phase: Preclinical
Molecular Formula: C17H23N6O13P3
Molecular Weight: 612.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(NP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
Standard InChI: InChI=1S/C17H23N6O13P3/c1-32-10-4-2-9(3-5-10)22-37(26,27)35-39(30,31)36-38(28,29)33-6-11-13(24)14(25)17(34-11)23-8-21-12-15(18)19-7-20-16(12)23/h2-5,7-8,11,13-14,17,24-25H,6H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)(H2,22,26,27)/t11-,13-,14-,17-/m1/s1
Standard InChI Key: CPEKXCFYBQCNQX-LSCFUAHRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 612.32 | Molecular Weight (Monoisotopic): 612.0536 | AlogP: 0.50 | #Rotatable Bonds: 11 |
| Polar Surface Area: 280.16 | Molecular Species: ACID | HBA: 15 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -0.55 | CX Basic pKa: 4.92 | CX LogP: -4.12 | CX LogD: -9.03 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.15 | Np Likeness Score: 1.07 |
| 1. Chang CJ, Geahlen RL.. (1992) Protein-tyrosine kinase inhibition: mechanism-based discovery of antitumor agents., 55 (11): [PMID:1479375] [10.1021/np50089a001] |
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