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ID: ALA2431393
Max Phase: Preclinical
Molecular Formula: C25H24N4O2
Molecular Weight: 412.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOc1ccc2ccccc2c1/C=N/NC(=O)CCn1c(C)nc2ccccc21
Standard InChI: InChI=1S/C25H24N4O2/c1-3-16-31-24-13-12-19-8-4-5-9-20(19)21(24)17-26-28-25(30)14-15-29-18(2)27-22-10-6-7-11-23(22)29/h3-13,17H,1,14-16H2,2H3,(H,28,30)/b26-17+
Standard InChI Key: WJKXZNZHZLXDND-YZSQISJMSA-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: 412.49 | Molecular Weight (Monoisotopic): 412.1899 | AlogP: 4.60 | #Rotatable Bonds: 8 |
| 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: 6.17 | CX LogP: 4.22 | CX LogD: 4.19 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.26 | Np Likeness Score: -1.71 |
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):