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ID: ALA1699711
Max Phase: Preclinical
Molecular Formula: C20H21FN4O3
Molecular Weight: 384.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)NCCc1cccc(F)c1
Standard InChI: InChI=1S/C20H21FN4O3/c21-15-5-3-4-14(12-15)8-10-22-18(26)9-11-23-20(28)25-13-19(27)24-16-6-1-2-7-17(16)25/h1-7,12H,8-11,13H2,(H,22,26)(H,23,28)(H,24,27)
Standard InChI Key: BTFRBFJAJOHKLN-UHFFFAOYSA-N
Associated Targets(Human)
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
Associated Targets(non-human)
CAAX prenyl protease 2 349 Activities
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Plasmodium falciparum 966862 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 384.41 | Molecular Weight (Monoisotopic): 384.1598 | AlogP: 2.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.29 | CX Basic pKa: | CX LogP: 1.19 | CX LogD: 1.19 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -1.55 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):