ID: ALA4462911
Chembl Id: CHEMBL4462911
PubChem CID: 145925611
Max Phase: Preclinical
Molecular Formula: C11H18N6O9P2
Molecular Weight: 440.25
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1nc(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/C11H18N6O9P2/c12-8-5-9(16-11(13)15-8)17(2-14-5)10-7(19)6(18)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,18-19H,1,3H2,(H,23,24)(H2,20,21,22)(H4,12,13,15,16)/t4-,6-,7-,10-/m1/s1
Standard InChI Key: YUBQMXICWXUXRX-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: 440.25 | Molecular Weight (Monoisotopic): 440.0610 | AlogP: -2.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 249.39 | Molecular Species: ACID | HBA: 12 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.00 | CX Basic pKa: 6.77 | CX LogP: -6.18 | CX LogD: -8.36 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.24 | Np Likeness Score: 0.80 |
| 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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