ID: ALA1160097
Chembl Id: CHEMBL1160097
PubChem CID: 11061825
Max Phase: Preclinical
Molecular Formula: C38H61F4N4O9P
Molecular Weight: 824.89
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCNC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
Standard InChI: InChI=1S/C38H61F4N4O9P/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-30(47)53-27-29(28-54-56(50,51)52)55-31(48)25-22-19-16-13-11-14-17-20-23-26-44-38(49)32-33(39)35(41)37(45-46-43)36(42)34(32)40/h29H,2-28H2,1H3,(H,44,49)(H2,50,51,52)
Standard InChI Key: BOAWMOLLPNSXRF-UHFFFAOYSA-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: 824.89 | Molecular Weight (Monoisotopic): 824.4112 | AlogP: 10.86 | #Rotatable Bonds: 34 |
| Polar Surface Area: 197.22 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.32 | CX Basic pKa: ┄ | CX LogP: 11.22 | CX LogD: 7.66 |
| Aromatic Rings: 1 | Heavy Atoms: 56 | QED Weighted: 0.01 | Np Likeness Score: 0.14 |
| 1. Picq M, Huang Y, Lagarde M, Doutheau A, Nemoz G.. (2002) Synthesis of photoreactive phosphatidic acid analogues displaying activatory properties on cyclic AMP-phosphodiesterases. Photoaffinity labeling of an isoform of phosphodiesterase., 45 (8): [PMID:11931622] [10.1021/jm011032f] |
Source(1):
