ID: ALA4786756
Chembl Id: CHEMBL4786756
PubChem CID: 162667243
Max Phase: Preclinical
Molecular Formula: C31H61N2O8P
Molecular Weight: 620.81
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCC(=O)NCCNP(=O)(O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
Standard InChI: InChI=1S/C31H61N2O8P/c1-4-7-10-11-12-13-14-15-16-17-20-21-29(34)32-24-25-33-42(37,38)40-27-28(41-31(36)23-19-9-6-3)26-39-30(35)22-18-8-5-2/h28H,4-27H2,1-3H3,(H,32,34)(H2,33,37,38)
Standard InChI Key: MNEKPLYSAFCWFZ-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: 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: 620.81 | Molecular Weight (Monoisotopic): 620.4166 | AlogP: 7.13 | #Rotatable Bonds: 30 |
| Polar Surface Area: 140.26 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.64 | CX Basic pKa: ┄ | CX LogP: 7.25 | CX LogD: 4.88 |
| Aromatic Rings: ┄ | Heavy Atoms: 42 | QED Weighted: 0.04 | Np Likeness Score: 0.38 |
| 1. Mock ED,Kotsogianni I,Driever WPF,Fonseca CS,Vooijs JM,den Dulk H,van Boeckel CAA,van der Stelt M. (2021) Structure-Activity Relationship Studies of Pyrimidine-4-Carboxamides as Inhibitors of N-Acylphosphatidylethanolamine Phospholipase D., 64 (1.0): [PMID:33382264] [10.1021/acs.jmedchem.0c01441] |
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