ID: ALA2145090
Chembl Id: CHEMBL2145090
PubChem CID: 53257185
Max Phase: Preclinical
Molecular Formula: C16H14Cl2F3N5S
Molecular Weight: 436.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FC(F)(F)c1cnc(N2CCN(C(=S)Nc3cc(Cl)ccn3)CC2)c(Cl)c1
Standard InChI: InChI=1S/C16H14Cl2F3N5S/c17-11-1-2-22-13(8-11)24-15(27)26-5-3-25(4-6-26)14-12(18)7-10(9-23-14)16(19,20)21/h1-2,7-9H,3-6H2,(H,22,24,27)
Standard InChI Key: NWPJMHWUQPITHE-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: 436.29 | Molecular Weight (Monoisotopic): 435.0299 | AlogP: 4.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.53 | CX LogP: 4.79 | CX LogD: 4.79 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -2.11 |
| 1. PubChem BioAssay data set, |
Source(1):
