ID: ALA1161865
Max Phase: Preclinical
Molecular Formula: C15H23N5O14P2
Molecular Weight: 559.32
Molecule Type: Small molecule
Associated Items:
Synonyms (1): ADP-ribose
Synonyms from Alternative Forms(1):
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCC2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6?,8-,9-,10-,11-,14-,15?/m1/s1
Standard InChI Key: SRNWOUGRCWSEMX-VIKJUHFYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 559.32 | Molecular Weight (Monoisotopic): 559.0717 | AlogP: -3.28 | #Rotatable Bonds: 9 |
| Polar Surface Area: 291.52 | Molecular Species: ACID | HBA: 17 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.86 | CX Basic pKa: 4.92 | CX LogP: -6.16 | CX LogD: -8.79 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.14 | Np Likeness Score: 1.27 |
| 1. Ciulli A, Williams G, Smith AG, Blundell TL, Abell C.. (2006) Probing hot spots at protein-ligand binding sites: a fragment-based approach using biophysical methods., 49 (16): [PMID:16884311] [10.1021/jm060490r] |
Source(1):
