ID: ALA2137581
Chembl Id: CHEMBL2137581
PubChem CID: 49852849
Max Phase: Preclinical
Molecular Formula: C18H19F3N4S
Molecular Weight: 380.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccnc(NC(=S)N[C@H]2CCN(c3cccc(C(F)(F)F)c3)C2)c1
Standard InChI: InChI=1S/C18H19F3N4S/c1-12-5-7-22-16(9-12)24-17(26)23-14-6-8-25(11-14)15-4-2-3-13(10-15)18(19,20)21/h2-5,7,9-10,14H,6,8,11H2,1H3,(H2,22,23,24,26)/t14-/m0/s1
Standard InChI Key: WAUNGLHJPGJLRU-AWEZNQCLSA-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: 380.44 | Molecular Weight (Monoisotopic): 380.1283 | AlogP: 3.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.08 | CX Basic pKa: 3.87 | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.79 | Np Likeness Score: -2.27 |
| 1. PubChem BioAssay data set, |
Source(1):
