ID: ALA2134103
Chembl Id: CHEMBL2134103
PubChem CID: 49853197
Max Phase: Preclinical
Molecular Formula: C18H19F3N4OS
Molecular Weight: 396.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OCc1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
Standard InChI: InChI=1S/C18H19F3N4OS/c19-18(20,21)14-2-1-3-15(11-14)24-6-8-25(9-7-24)17(27)23-16-10-13(12-26)4-5-22-16/h1-5,10-11,26H,6-9,12H2,(H,22,23,27)
Standard InChI Key: WDFBNARERGWSPX-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: 396.44 | Molecular Weight (Monoisotopic): 396.1232 | AlogP: 3.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.02 | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.78 | Np Likeness Score: -1.52 |
| 1. PubChem BioAssay data set, |
Source(1):
