| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4638940
Max Phase: Preclinical
Molecular Formula: C29H30FNO5
Molecular Weight: 491.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3cc4cc(C(C)(C)C)cc(C(C)(C)C)c4oc3=O)cc21
Standard InChI: InChI=1S/C29H30FNO5/c1-8-31-14-20(26(33)34)24(32)19-12-22(30)17(13-23(19)31)18-10-15-9-16(28(2,3)4)11-21(29(5,6)7)25(15)36-27(18)35/h9-14H,8H2,1-7H3,(H,33,34)
Standard InChI Key: JRGMZYRNPNRTEG-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis (203094 Activities)
Mycobacterium avium (4587 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mycolicibacter terrae (137 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Properties
| Molecular Weight: 491.56 | Molecular Weight (Monoisotopic): 491.2108 | AlogP: 6.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.51 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.56 | CX Basic pKa: | CX LogP: 6.44 | CX LogD: 4.60 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.34 | Np Likeness Score: -0.46 |
References
| 1. Suaifan GARY, Mohammed AAM.. (2019) Fluoroquinolones structural and medicinal developments (2013-2018): Where are we now?, 27 (14): [PMID:31182257] [10.1016/j.bmc.2019.05.038] |
Source
Source(1):