| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2431285
Max Phase: Preclinical
Molecular Formula: C18H17FN4O
Molecular Weight: 324.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2ccccc2n1CCC(=O)N/N=C/c1ccccc1F
Standard InChI: InChI=1S/C18H17FN4O/c1-13-21-16-8-4-5-9-17(16)23(13)11-10-18(24)22-20-12-14-6-2-3-7-15(14)19/h2-9,12H,10-11H2,1H3,(H,22,24)/b20-12+
Standard InChI Key: GFQBDIVJDSHZTF-UDWIEESQSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
Caulobacter vibrioides 128 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: 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 |
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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: 324.36 | Molecular Weight (Monoisotopic): 324.1386 | AlogP: 3.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.83 | CX Basic pKa: 6.17 | CX LogP: 2.80 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -2.46 |
References
| 1. Zhou M, Eun YJ, Guzei IA, Weibel DB.. (2013) Structure-activity studies of divin: an inhibitor of bacterial cell division., 4 (9): [PMID:24044050] [10.1021/ml400234x] |
Source
Source(1):