ID: ALA1883288
Chembl Id: CHEMBL1883288
PubChem CID: 4302088
Max Phase: Preclinical
Molecular Formula: C28H23F3N4O4
Molecular Weight: 536.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1nn(-c2ccccc2)c2c1C(c1ccc(OC)cc1)(C(F)(F)F)N/C(=N\c1ccc(C)cc1)O2
Standard InChI: InChI=1S/C28H23F3N4O4/c1-17-9-13-19(14-10-17)32-26-33-27(28(29,30)31,18-11-15-21(37-2)16-12-18)22-23(25(36)38-3)34-35(24(22)39-26)20-7-5-4-6-8-20/h4-16H,1-3H3,(H,32,33)
Standard InChI Key: RVWMLMKRZYXLHK-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: 536.51 | Molecular Weight (Monoisotopic): 536.1671 | AlogP: 5.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.32 | CX LogP: 6.64 | CX LogD: 6.64 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.34 | Np Likeness Score: -0.84 |
| 1. PubChem BioAssay data set, |
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