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ID: ALA1714722
Max Phase: Preclinical
Molecular Formula: C17H18N6O3S2
Molecular Weight: 418.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2nccs2)n1C
Standard InChI: InChI=1S/C17H18N6O3S2/c1-23-13(9-14(24)19-11-5-3-4-6-12(11)26-2)21-22-17(23)28-10-15(25)20-16-18-7-8-27-16/h3-8H,9-10H2,1-2H3,(H,19,24)(H,18,20,25)
Standard InChI Key: LAIOXQFYMWFUKN-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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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: 418.50 | Molecular Weight (Monoisotopic): 418.0882 | AlogP: 2.19 | #Rotatable Bonds: 8 |
| Polar Surface Area: 111.03 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.86 | CX Basic pKa: 1.25 | CX LogP: 1.67 | CX LogD: 1.54 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -2.84 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):