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SID14729912
ID: ALA1511413
Chembl Id: CHEMBL1511413
Cas Number: 860786-14-7
PubChem CID: 5194707
Max Phase: Preclinical
Molecular Formula: C17H14Cl2F3N5O
Molecular Weight: 432.23
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1nn(Cc2ccc(Cl)cc2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl
Standard InChI: InChI=1S/C17H14Cl2F3N5O/c1-10-24-26(9-11-3-5-13(18)6-4-11)16(28)27(10)25(2)15-14(19)7-12(8-23-15)17(20,21)22/h3-8H,9H2,1-2H3
Standard InChI Key: TUZHEKNNSWYHAH-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: 432.23 | Molecular Weight (Monoisotopic): 431.0528 | AlogP: 4.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.56 | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -1.72 |
References
| 1. PubChem BioAssay data set, |
