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SID22404505
ID: ALA1375425
Chembl Id: CHEMBL1375425
PubChem CID: 990823
Max Phase: Preclinical
Molecular Formula: C15H16BrN3OS
Molecular Weight: 366.28
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: NC(=O)C1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1
Standard InChI: InChI=1S/C15H16BrN3OS/c16-12-3-1-10(2-4-12)13-9-21-15(18-13)19-7-5-11(6-8-19)14(17)20/h1-4,9,11H,5-8H2,(H2,17,20)
Standard InChI Key: YWCKNSAYJDPHQO-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 366.28 | Molecular Weight (Monoisotopic): 365.0197 | AlogP: 3.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.14 | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.91 | Np Likeness Score: -2.05 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. 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] |
| 5. PubChem BioAssay data set, |
