ID: ALA1525943
Chembl Id: CHEMBL1525943
PubChem CID: 3218703
Max Phase: Preclinical
Molecular Formula: C17H18FN3O2S
Molecular Weight: 347.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1CCN(C(=S)Nc2ccc(F)cc2)CC1)c1ccco1
Standard InChI: InChI=1S/C17H18FN3O2S/c18-12-3-5-13(6-4-12)20-17(24)21-9-7-14(8-10-21)19-16(22)15-2-1-11-23-15/h1-6,11,14H,7-10H2,(H,19,22)(H,20,24)
Standard InChI Key: OJMSNXVDGUPTGB-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: 347.42 | Molecular Weight (Monoisotopic): 347.1104 | AlogP: 3.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.51 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.76 | CX Basic pKa: ┄ | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: -2.23 |
| 1. PubChem BioAssay data set, |
Source(1):
