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ID: ALA2431376
Max Phase: Preclinical
Molecular Formula: C21H18N4O2
Molecular Weight: 358.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2ccccc2n1CC(=O)N/N=C/c1c(O)ccc2ccccc12
Standard InChI: InChI=1S/C21H18N4O2/c1-14-23-18-8-4-5-9-19(18)25(14)13-21(27)24-22-12-17-16-7-3-2-6-15(16)10-11-20(17)26/h2-12,26H,13H2,1H3,(H,24,27)/b22-12+
Standard InChI Key: ZKPYRVRPXAJFMP-WSDLNYQXSA-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 |
|---|
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: 358.40 | Molecular Weight (Monoisotopic): 358.1430 | AlogP: 3.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.57 | CX Basic pKa: 6.10 | CX LogP: 3.10 | CX LogD: 3.05 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: -1.62 |
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):