ID: ALA610595
Chembl Id: CHEMBL610595
PubChem CID: 46877329
Max Phase: Preclinical
Molecular Formula: C10H18BClN5O12P3
Molecular Weight: 539.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: B[PH](O)(OC[C@H]1OC(n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O
Standard InChI: InChI=1S/C10H18BClN5O12P3/c11-30(20,28-32(24,25)29-31(21,22)23)26-1-3-5(18)6(19)9(27-3)17-2-14-4-7(13)15-10(12)16-8(4)17/h2-3,5-6,9,18-20,30H,1,11H2,(H,24,25)(H2,13,15,16)(H2,21,22,23)/t3-,5-,6-,9?/m1/s1
Standard InChI Key: LCMZZOLYZBFHDK-LZGMGDPASA-N
| 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: 539.46 | Molecular Weight (Monoisotopic): 538.9946 | 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. Major DT, Nahum V, Wang Y, Reiser G, Fischer B.. (2004) Molecular recognition in purinergic receptors. 2. Diastereoselectivity of the h-P2Y1-receptor., 47 (18): [PMID:15317453] [10.1021/jm049771u] |
| 2. Major DT, Nahum V, Wang Y, Reiser G, Fischer B.. (2004) Molecular recognition in purinergic receptors. 2. Diastereoselectivity of the h-P2Y1-receptor., 47 (18): [PMID:15317453] [10.1021/jm049771u] |
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