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ID: ALA1699500
Max Phase: Preclinical
Molecular Formula: C15H15BrN2O2S
Molecular Weight: 367.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1
Standard InChI: InChI=1S/C15H15BrN2O2S/c16-12-3-1-10(2-4-12)13-9-21-15(17-13)18-7-5-11(6-8-18)14(19)20/h1-4,9,11H,5-8H2,(H,19,20)
Standard InChI Key: ZLJCOCPMGGSXRR-UHFFFAOYSA-N
Associated Targets(Human)
SMN1 Tchem Survival motor neuron protein (34246 Activities)
Caco-2 (12174 Activities)
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Associated Targets(non-human)
Luciferin 4-monooxygenase (66902 Activities)
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Luciferase (58 Activities)
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Liver (8163 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: 367.27 | Molecular Weight (Monoisotopic): 366.0038 | AlogP: 3.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.43 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.70 | CX Basic pKa: 2.14 | CX LogP: 4.30 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.89 | Np Likeness Score: -1.68 |
References
| 1. PubChem BioAssay data set, |
| 2. Xiao J, Marugan JJ, Zheng W, Titus S, Southall N, Cherry JJ, Evans M, Androphy EJ, Austin CP.. (2011) Discovery, synthesis, and biological evaluation of novel SMN protein modulators., 54 (18): [PMID:21819082] [10.1021/jm200497t] |
Source
Source(2):