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ID: ALA1611195
Max Phase: Preclinical
Molecular Formula: C17H22N4O3S2
Molecular Weight: 394.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCCCC1
Standard InChI: InChI=1S/C17H22N4O3S2/c22-17(20-9-2-1-3-10-20)13-7-11-21(12-8-13)26(23,24)15-6-4-5-14-16(15)19-25-18-14/h4-6,13H,1-3,7-12H2
Standard InChI Key: ACIRMSDRMCLTFM-UHFFFAOYSA-N
Associated Targets(Human)
Muscleblind-like protein 1 34431 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 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: 394.52 | Molecular Weight (Monoisotopic): 394.1133 | AlogP: 2.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.73 | CX LogD: 1.73 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.80 | Np Likeness Score: -2.30 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):