ID: ALA1726321
Chembl Id: CHEMBL1726321
PubChem CID: 1075464
Max Phase: Preclinical
Molecular Formula: C17H18N2O2S
Molecular Weight: 314.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccccc1)C1CCN(C(=O)c2cccs2)CC1
Standard InChI: InChI=1S/C17H18N2O2S/c20-16(18-14-5-2-1-3-6-14)13-8-10-19(11-9-13)17(21)15-7-4-12-22-15/h1-7,12-13H,8-11H2,(H,18,20)
Standard InChI Key: BVTWFNLJORBECD-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: 314.41 | Molecular Weight (Monoisotopic): 314.1089 | AlogP: 3.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.95 | Np Likeness Score: -2.33 |
| 1. PubChem BioAssay data set, |
Source(1):
