ID: ALA4758925
Chembl Id: CHEMBL4758925
PubChem CID: 148831598
Max Phase: Preclinical
Molecular Formula: C24H26N4O2
Molecular Weight: 402.50
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(CCc1ccccc1)c1nc(Oc2ccccc2)cc(C(=O)NCC2CC2)n1
Standard InChI: InChI=1S/C24H26N4O2/c1-28(15-14-18-8-4-2-5-9-18)24-26-21(23(29)25-17-19-12-13-19)16-22(27-24)30-20-10-6-3-7-11-20/h2-11,16,19H,12-15,17H2,1H3,(H,25,29)
Standard InChI Key: OTUBOZNICHRLRL-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: 402.50 | Molecular Weight (Monoisotopic): 402.2056 | AlogP: 4.09 | #Rotatable Bonds: 9 |
| Polar Surface Area: 67.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.60 | CX Basic pKa: 2.32 | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -1.06 |
| 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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