ID: ALA2145199
Chembl Id: CHEMBL2145199
PubChem CID: 46943583
Max Phase: Preclinical
Molecular Formula: C18H13F2NO3S
Molecular Weight: 361.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(O)(c1ccc(F)c(F)c1)c1nc(-c2cccc(C(=O)O)c2)cs1
Standard InChI: InChI=1S/C18H13F2NO3S/c1-18(24,12-5-6-13(19)14(20)8-12)17-21-15(9-25-17)10-3-2-4-11(7-10)16(22)23/h2-9,24H,1H3,(H,22,23)
Standard InChI Key: ZQEZRLPMMKHBSC-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: 361.37 | Molecular Weight (Monoisotopic): 361.0584 | AlogP: 4.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.42 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.95 | CX Basic pKa: 0.65 | CX LogP: 4.14 | CX LogD: 0.96 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -1.26 |
| 1. PubChem BioAssay data set, |
Source(1):
