ID: ALA2181943
Chembl Id: CHEMBL2181943
PubChem CID: 71459347
Max Phase: Preclinical
Molecular Formula: C11H17BN5Na4O12P3S
Molecular Weight: 549.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [BH3-][P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C11H20BN5O12P3S.4Na/c1-33-11-15-8(13)5-9(16-11)17(3-14-5)10-7(19)6(18)4(27-10)2-26-30(12,20)28-32(24,25)29-31(21,22)23;;;;/h3-4,6-7,10,18-19H,2H2,1,12H3,(H,24,25)(H2,13,15,16)(H2,21,22,23);;;;/q-1;4*+1/p-3/t4-,6-,7-,10-,30-;;;;/m1..../s1
Standard InChI Key: WBNGHUVHRVWRPJ-QSYGCOILSA-K
| 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: 549.10 | Molecular Weight (Monoisotopic): 549.0057 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Yelovitch S, Barr HM, Camden J, Weisman GA, Shai E, Varon D, Fischer B.. (2012) Identification of a promising drug candidate for the treatment of type 2 diabetes based on a P2Y(1) receptor agonist., 55 (17): [PMID:22873688] [10.1021/jm3006355] |
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