| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2431386
Max Phase: Preclinical
Molecular Formula: C22H19N7O2
Molecular Weight: 413.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [N-]=[N+]=NCc1nc2ccccc2n1CCC(=O)N/N=C/c1c(O)ccc2ccccc12
Standard InChI: InChI=1S/C22H19N7O2/c23-28-25-14-21-26-18-7-3-4-8-19(18)29(21)12-11-22(31)27-24-13-17-16-6-2-1-5-15(16)9-10-20(17)30/h1-10,13,30H,11-12,14H2,(H,27,31)/b24-13+
Standard InChI Key: ZDTWUGSBWPWGDK-ZMOGYAJESA-N
Associated Targets(non-human)
Caulobacter vibrioides 128 Activities
Escherichia coli 133304 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: 413.44 | Molecular Weight (Monoisotopic): 413.1600 | AlogP: 4.25 | #Rotatable Bonds: 7 |
| Polar Surface Area: 128.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.57 | CX Basic pKa: 4.84 | CX LogP: 3.34 | CX LogD: 3.20 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.15 | Np Likeness Score: -1.36 |
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):