| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1160096
Max Phase: Preclinical
Molecular Formula: C40H63F4N4O9P
Molecular Weight: 850.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=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/C40H63F4N4O9P/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-23-26-32(49)55-29-31(30-56-58(52,53)54)57-33(50)27-24-21-18-15-13-16-19-22-25-28-46-40(51)34-35(41)37(43)39(47-48-45)38(44)36(34)42/h9-10,31H,2-8,11-30H2,1H3,(H,46,51)(H2,52,53,54)/b10-9+
Standard InChI Key: MISLKSDRMHVGDY-MDZDMXLPSA-N
Associated Targets(non-human)
Pde4d Phosphodiesterase 4D (4 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: 850.93 | Molecular Weight (Monoisotopic): 850.4269 | AlogP: 11.42 | #Rotatable Bonds: 35 |
| 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: 11.75 | CX LogD: 8.19 |
| Aromatic Rings: 1 | Heavy Atoms: 58 | QED Weighted: 0.01 | Np Likeness Score: 0.31 |
References
| 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
Source(1):