ID: ALA156705
Chembl Id: CHEMBL156705
PubChem CID: 44371347
Max Phase: Preclinical
Molecular Formula: C20H21F2N3O3
Molecular Weight: 389.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1[C@@H]2CC[C@H]1CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1F)C2
Standard InChI: InChI=1S/C20H21F2N3O3/c1-23-11-4-5-12(23)8-24(7-11)18-15(21)6-13-17(16(18)22)25(10-2-3-10)9-14(19(13)26)20(27)28/h6,9-12H,2-5,7-8H2,1H3,(H,27,28)/t11-,12+
Standard InChI Key: KXZOFYFZUVMFSQ-TXEJJXNPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 389.40 | Molecular Weight (Monoisotopic): 389.1551 | AlogP: 2.60 | #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: 5.40 | CX Basic pKa: 6.46 | CX LogP: 1.41 | CX LogD: 0.63 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.87 | Np Likeness Score: -0.36 |
| 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] |
Source(1):
