ID: ALA1203586
Chembl Id: CHEMBL1203586
PubChem CID: 49861055
Max Phase: Preclinical
Molecular Formula: C23H24ClF2N3O4
Molecular Weight: 425.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.O.O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN4CCC3CC4)c(F)cc2c1=O
Standard InChI: InChI=1S/C23H21F2N3O3.ClH.H2O/c24-14-1-3-15(4-2-14)28-13-18(23(30)31)22(29)17-11-19(25)21(12-20(17)28)27-10-9-26-7-5-16(27)6-8-26;;/h1-4,11-13,16H,5-10H2,(H,30,31);1H;1H2
Standard InChI Key: UZLAQQCANIVFID-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: 425.44 | Molecular Weight (Monoisotopic): 425.1551 | AlogP: 3.25 | #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: 5.49 | CX Basic pKa: 7.25 | CX LogP: 1.50 | CX LogD: 1.26 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.70 | Np Likeness Score: -0.84 |
| 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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