ID: ALA4563780
Chembl Id: CHEMBL4563780
PubChem CID: 155559370
Max Phase: Preclinical
Molecular Formula: C44H109F2N7O24P6
Molecular Weight: 737.06
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.O=C(N[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)C(F)(F)P(=O)(O)O
Standard InChI: InChI=1S/C8H19F2NO24P6.6C6H15N/c9-8(10,36(13,14)15)7(12)11-1-2(31-37(16,17)18)4(33-39(22,23)24)6(35-41(28,29)30)5(34-40(25,26)27)3(1)32-38(19,20)21;6*1-4-7(5-2)6-3/h1-6H,(H,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30);6*4-6H2,1-3H3/t1-,2-,3+,4+,5-,6+;;;;;;
Standard InChI Key: SMRZMFIWAYMVIJ-MWDZDQFZSA-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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 737.06 | Molecular Weight (Monoisotopic): 736.8691 | AlogP: -3.36 | #Rotatable Bonds: 13 |
| Polar Surface Area: 420.43 | Molecular Species: ACID | HBA: 12 | HBD: 13 |
| #RO5 Violations: 3 | HBA (Lipinski): 25 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.26 | CX Basic pKa: ┄ | CX LogP: -5.25 | CX LogD: -19.42 |
| Aromatic Rings: ┄ | Heavy Atoms: 41 | QED Weighted: 0.08 | Np Likeness Score: 0.18 |
| 1. Riley AM, Wang H, Shears SB, Potter BVL.. (2019) Synthesis of an α-phosphono-α,α-difluoroacetamide analogue of the diphosphoinositol pentakisphosphate 5-InsP7., 10 (7): [PMID:31391889] [10.1039/C9MD00163H] |
Source(1):
