ID: ALA4790197
Chembl Id: CHEMBL4790197
PubChem CID: 145998142
Max Phase: Preclinical
Molecular Formula: C22H29N5O2
Molecular Weight: 395.51
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1
Standard InChI: InChI=1S/C22H29N5O2/c1-26(10-9-17-5-3-2-4-6-17)22-24-19(21(28)23-16-18-7-8-18)15-20(25-22)27-11-13-29-14-12-27/h2-6,15,18H,7-14,16H2,1H3,(H,23,28)
Standard InChI Key: GWQQCCWQXFJUHJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 395.51 | Molecular Weight (Monoisotopic): 395.2321 | AlogP: 2.13 | #Rotatable Bonds: 8 |
| Polar Surface Area: 70.59 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.16 | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.74 | Np Likeness Score: -1.47 |
| 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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