| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2431379
Max Phase: Preclinical
Molecular Formula: C23H19F3N4O2
Molecular Weight: 440.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2ccccc2c1/C=N/NC(=O)CCn1c(C(F)(F)F)nc2ccccc21
Standard InChI: InChI=1S/C23H19F3N4O2/c1-32-20-11-10-15-6-2-3-7-16(15)17(20)14-27-29-21(31)12-13-30-19-9-5-4-8-18(19)28-22(30)23(24,25)26/h2-11,14H,12-13H2,1H3,(H,29,31)/b27-14+
Standard InChI Key: PKQRGWMISJMCQH-MZJWZYIUSA-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: 440.43 | Molecular Weight (Monoisotopic): 440.1460 | AlogP: 4.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.83 | CX Basic pKa: 2.74 | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.35 | Np Likeness Score: -1.68 |
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):