| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA47255
Max Phase: Preclinical
Molecular Formula: C18H19F2N3O3
Molecular Weight: 363.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1
Standard InChI: InChI=1S/C18H19F2N3O3/c1-21-4-6-22(7-5-21)16-13(19)8-11-15(14(16)20)23(10-2-3-10)9-12(17(11)24)18(25)26/h8-10H,2-7H2,1H3,(H,25,26)
Standard InChI Key: DKTASLMCKRHWAK-UHFFFAOYSA-N
Associated Targets(Human)
TOP2A Tclin DNA topoisomerase II (1334 Activities)
Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli (133304 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pseudomonas aeruginosa (123386 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus epidermidis (22802 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Streptococcus pyogenes (16140 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Enterococcus faecalis (29875 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Klebsiella pneumoniae (43867 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Enterobacter cloacae (7976 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serratia marcescens (3237 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Moraxella bovis (17 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mus musculus (284745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 363.36 | Molecular Weight (Monoisotopic): 363.1394 | AlogP: 2.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.78 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.29 | CX Basic pKa: 5.98 | CX LogP: 1.21 | CX LogD: 0.14 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.90 | Np Likeness Score: -0.72 |
References
| 1. Miyamoto T, Matsumoto J, Chiba K, Egawa H, Shibamori K, Minamida A, Nishimura Y, Okada H, Kataoka M, Fujita M.. (1990) Synthesis and structure-activity relationships of 5-substituted 6,8-difluoroquinolones, including sparfloxacin, a new quinolone antibacterial agent with improved potency., 33 (6): [PMID:2342057] [10.1021/jm00168a018] |
| 2. Wentland MP, Lesher GY, Reuman M, Gruett MD, Singh B, Aldous SC, Dorff PH, Rake JB, Coughlin SA.. (1993) Mammalian topoisomerase II inhibitory activity of 1-cyclopropyl-6,8- difluoro-1,4-dihydro-7-(2,6-dimethyl-4-pyridinyl)-4-oxo-3-quinolinecarb oxylic acid and related derivatives., 36 (19): [PMID:8410993] [10.1021/jm00071a010] |
Source
Source(1):