ID: ALA1726784
Chembl Id: CHEMBL1726784
PubChem CID: 45254016
Max Phase: Preclinical
Molecular Formula: C15H18N2O2S
Molecular Weight: 290.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cn1sc2ccccc2c1=O)NC1CCCCC1
Standard InChI: InChI=1S/C15H18N2O2S/c18-14(16-11-6-2-1-3-7-11)10-17-15(19)12-8-4-5-9-13(12)20-17/h4-5,8-9,11H,1-3,6-7,10H2,(H,16,18)
Standard InChI Key: VXWWITKGOKDJNR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 290.39 | Molecular Weight (Monoisotopic): 290.1089 | AlogP: 2.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.10 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.94 | Np Likeness Score: -1.34 |
| 1. PubChem BioAssay data set, |
Source(1):
