ID: ALA3577739
Chembl Id: CHEMBL3577739
PubChem CID: 122177996
Max Phase: Preclinical
Molecular Formula: C16H17N3O2S
Molecular Weight: 315.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(NC1CCCC1)c1ccc2[nH]c3cnccc3c2c1
Standard InChI: InChI=1S/C16H17N3O2S/c20-22(21,19-11-3-1-2-4-11)12-5-6-15-14(9-12)13-7-8-17-10-16(13)18-15/h5-11,18-19H,1-4H2
Standard InChI Key: IPMCZHHSSQWXQO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 315.40 | Molecular Weight (Monoisotopic): 315.1041 | AlogP: 2.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.10 | CX Basic pKa: 4.73 | CX LogP: 2.06 | CX LogD: 2.06 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -1.06 |
| 1. Gooyit M, Tricoche N, Javor S, Lustigman S, Janda KD.. (2015) Exploiting the Polypharmacology of ß-Carbolines to Disrupt O. volvulus Molting., 6 (3): [PMID:25815157] [10.1021/ml500516r] |
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