| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2431283
Max Phase: Preclinical
Molecular Formula: C24H25N5O
Molecular Weight: 399.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2ccccc2n1CCC(=O)N/N=C/c1ccc(N(C)C)c2ccccc12
Standard InChI: InChI=1S/C24H25N5O/c1-17-26-21-10-6-7-11-23(21)29(17)15-14-24(30)27-25-16-18-12-13-22(28(2)3)20-9-5-4-8-19(18)20/h4-13,16H,14-15H2,1-3H3,(H,27,30)/b25-16+
Standard InChI Key: QFPKNHAFPFVIHG-PCLIKHOPSA-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 |
|---|
Properties
| Molecular Weight: 399.50 | Molecular Weight (Monoisotopic): 399.2059 | AlogP: 4.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.84 | CX Basic pKa: 6.18 | CX LogP: 3.75 | CX LogD: 3.73 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.39 | Np Likeness Score: -1.90 |
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):