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ID: ALA3212475
Max Phase: Preclinical
Molecular Formula: C15H19N3O4
Molecular Weight: 305.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N/NC(=O)C(=O)NCC2CCCO2)cc1
Standard InChI: InChI=1S/C15H19N3O4/c1-21-12-6-4-11(5-7-12)9-17-18-15(20)14(19)16-10-13-3-2-8-22-13/h4-7,9,13H,2-3,8,10H2,1H3,(H,16,19)(H,18,20)/b17-9+
Standard InChI Key: ACMFITJCTMOTJF-RQZCQDPDSA-N
Associated Targets(Human)
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
Associated Targets(non-human)
Inositol monophosphatase 1 16203 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 305.33 | Molecular Weight (Monoisotopic): 305.1376 | AlogP: 0.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.93 | CX Basic pKa: 1.69 | CX LogP: 0.75 | CX LogD: 0.75 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.47 | Np Likeness Score: -1.41 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):