ID: ALA3272744
Chembl Id: CHEMBL3272744
Cas Number: 68720-17-2
PubChem CID: 12457923
Max Phase: Preclinical
Molecular Formula: C14H10F3NO2S
Molecular Weight: 313.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc(SCc2cccc(C(F)(F)F)c2)cn1
Standard InChI: InChI=1S/C14H10F3NO2S/c15-14(16,17)10-3-1-2-9(6-10)8-21-11-4-5-12(13(19)20)18-7-11/h1-7H,8H2,(H,19,20)
Standard InChI Key: YLESRXYJLDVXBC-UHFFFAOYSA-N
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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: 313.30 | Molecular Weight (Monoisotopic): 313.0384 | AlogP: 4.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.19 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.05 | CX Basic pKa: 5.18 | CX LogP: 2.66 | CX LogD: 0.72 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: -1.52 |
| 1. Finch N, Campbell TR, Gemenden CW, Antonaccio MJ, Povalski HJ.. (1978) Synthesis and antihypertensive activity of 5-thio-2-pyridinecarboxylic acid derivatives., 21 (12): [PMID:102795] [10.1021/jm00210a018] |
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