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ID: ALA1996589
Max Phase: Preclinical
Molecular Formula: C12H13F2N3S
Molecular Weight: 269.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)CNC(=S)N/N=C/c1c(F)cccc1F
Standard InChI: InChI=1S/C12H13F2N3S/c1-8(2)6-15-12(18)17-16-7-9-10(13)4-3-5-11(9)14/h3-5,7H,1,6H2,2H3,(H2,15,17,18)/b16-7+
Standard InChI Key: MMHJMTTUERLOFI-FRKPEAEDSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 269.32 | Molecular Weight (Monoisotopic): 269.0798 | AlogP: 2.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 36.42 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.30 | CX Basic pKa: 0.29 | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.38 | Np Likeness Score: -1.82 |
References
| 1. PubChem BioAssay data set, |
