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SID14730202
ID: ALA1420417
Chembl Id: CHEMBL1420417
Cas Number: 338791-74-5
PubChem CID: 9550030
Max Phase: Preclinical
Molecular Formula: C14H8Cl3F3N4O2
Molecular Weight: 427.60
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: N=C(NOC(=O)Nc1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cc1Cl
Standard InChI: InChI=1S/C14H8Cl3F3N4O2/c15-8-2-1-7(4-9(8)16)23-13(25)26-24-12(21)11-10(17)3-6(5-22-11)14(18,19)20/h1-5H,(H2,21,24)(H,23,25)
Standard InChI Key: MJNGCUKUBKRBTG-UHFFFAOYSA-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 |
|---|
Calculated Properties
| Molecular Weight: 427.60 | Molecular Weight (Monoisotopic): 425.9665 | AlogP: 5.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.10 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.50 | CX Basic pKa: 3.16 | CX LogP: 4.86 | CX LogD: 4.86 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: -1.58 |
References
| 1. PubChem BioAssay data set, |
