ID: ALA4761882
Chembl Id: CHEMBL4761882
PubChem CID: 150279596
Max Phase: Preclinical
Molecular Formula: C24H31N5O2
Molecular Weight: 421.55
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(NCC1CC1)c1cc(N2CC[C@@H](O)C2)nc(N2CCC[C@@H](c3ccccc3)C2)n1
Standard InChI: InChI=1S/C24H31N5O2/c30-20-10-12-28(16-20)22-13-21(23(31)25-14-17-8-9-17)26-24(27-22)29-11-4-7-19(15-29)18-5-2-1-3-6-18/h1-3,5-6,13,17,19-20,30H,4,7-12,14-16H2,(H,25,31)/t19-,20-/m1/s1
Standard InChI Key: GFHJYPQZBBHOCC-WOJBJXKFSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 421.55 | Molecular Weight (Monoisotopic): 421.2478 | AlogP: 2.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.59 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.14 | CX LogP: 3.39 | CX LogD: 3.38 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.75 | Np Likeness Score: -1.18 |
| 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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