ID: ALA4591580
Chembl Id: CHEMBL4591580
PubChem CID: 145925613
Max Phase: Preclinical
Molecular Formula: C11H19N7O9P2
Molecular Weight: 455.26
Molecule Type: Unknown
Associated Items:
Canonical SMILES: NNc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
Standard InChI: InChI=1S/C11H19N7O9P2/c12-8-5-9(16-11(15-8)17-13)18(2-14-5)10-7(20)6(19)4(27-10)1-26-29(24,25)3-28(21,22)23/h2,4,6-7,10,19-20H,1,3,13H2,(H,24,25)(H2,21,22,23)(H3,12,15,16,17)/t4-,6-,7-,10-/m1/s1
Standard InChI Key: AJMJEKNHUHCOGZ-KQYNXXCUSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 455.26 | Molecular Weight (Monoisotopic): 455.0719 | AlogP: -2.35 | #Rotatable Bonds: 7 |
| Polar Surface Area: 261.42 | Molecular Species: ZWITTERION | HBA: 13 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.97 | CX Basic pKa: 10.86 | CX LogP: -7.51 | CX LogD: -8.99 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.12 | Np Likeness Score: 0.58 |
| 1. Bhattarai S, Pippel J, Scaletti E, Idris R, Freundlieb M, Rolshoven G, Renn C, Lee SY, Abdelrahman A, Zimmermann H, El-Tayeb A, Müller CE, Sträter N.. (2020) 2-Substituted α,β-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes., 63 (6): [PMID:32045236] [10.1021/acs.jmedchem.9b01611] |
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