ID: ALA4445938
Chembl Id: CHEMBL4445938
PubChem CID: 145925612
Max Phase: Preclinical
Molecular Formula: C11H17N5O10P2
Molecular Weight: 441.23
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1nc(=O)[nH]c2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C11H17N5O10P2/c12-8-5-9(15-11(19)14-8)16(2-13-5)10-7(18)6(17)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
Standard InChI Key: ZFKXMQLZXNYUBT-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: 441.23 | Molecular Weight (Monoisotopic): 441.0451 | AlogP: -2.34 | #Rotatable Bonds: 6 |
| Polar Surface Area: 243.34 | Molecular Species: ACID | HBA: 11 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.97 | CX Basic pKa: 2.51 | CX LogP: -5.40 | CX LogD: -8.71 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.23 | Np Likeness Score: 0.84 |
| 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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