ID: ALA160402
Chembl Id: CHEMBL160402
PubChem CID: 15140264
Max Phase: Preclinical
Molecular Formula: C22H17ClF3N3O3
Molecular Weight: 463.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c2c1Cl
Standard InChI: InChI=1S/C22H17ClF3N3O3/c1-27-7-12-5-11(27)8-28(12)20-16(26)6-13-19(18(20)23)29(9-14(21(13)30)22(31)32)17-3-2-10(24)4-15(17)25/h2-4,6,9,11-12H,5,7-8H2,1H3,(H,31,32)/t11-,12-/m0/s1
Standard InChI Key: HNRPVCVMSUWGFO-RYUDHWBXSA-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: 463.84 | Molecular Weight (Monoisotopic): 463.0911 | AlogP: 3.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.78 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.12 | CX Basic pKa: 5.96 | CX LogP: 2.99 | CX LogD: 1.90 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.64 | Np Likeness Score: -0.52 |
| 1. McGuirk PR, Jefson MR, Mann DD, Elliott NC, Chang P, Cisek EP, Cornell CP, Gootz TD, Haskell SL, Hindahl MS.. (1992) Synthesis and structure-activity relationships of 7-diazabicycloalkylquinolones, including danofloxacin, a new quinolone antibacterial agent for veterinary medicine., 35 (4): [PMID:1311762] [10.1021/jm00082a001] |
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