| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA598853
Max Phase: Preclinical
Molecular Formula: C16H28N5O12P3S2
Molecular Weight: 639.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCSc1nc(N)c2ncn([C@H]3O[C@@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]3O)c2n1
Standard InChI: InChI=1S/C16H28N5O12P3S2/c1-2-3-4-5-6-38-16-19-13(17)10-14(20-16)21(8-18-10)15-12(23)11(22)9(31-15)7-30-36(29,37)33-35(27,28)32-34(24,25)26/h8-9,11-12,15,22-23H,2-7H2,1H3,(H,27,28)(H,29,37)(H2,17,19,20)(H2,24,25,26)/t9-,11-,12-,15-,36?/m0/s1
Standard InChI Key: ZVZNYNIFYBLKFQ-PJPBMIAMSA-N
Associated Targets(non-human)
Pancreas 215 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 639.48 | Molecular Weight (Monoisotopic): 639.0389 | AlogP: 1.16 | #Rotatable Bonds: 14 |
| Polar Surface Area: 262.06 | Molecular Species: ACID | HBA: 15 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.06 | CX Basic pKa: 5.12 | CX LogP: -1.00 | CX LogD: -6.17 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.07 | Np Likeness Score: 0.54 |
References
| 1. Eliahu S, Barr HM, Camden J, Weisman GA, Fischer B.. (2010) A novel insulin secretagogue based on a dinucleoside polyphosphate scaffold., 53 (6): [PMID:20175517] [10.1021/jm901621h] |
Source
Source(1):