| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2431382
Max Phase: Preclinical
Molecular Formula: C21H19N5O2
Molecular Weight: 373.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2cnccc2n1CCC(=O)N/N=C/c1c(O)ccc2ccccc12
Standard InChI: InChI=1S/C21H19N5O2/c1-14-24-18-13-22-10-8-19(18)26(14)11-9-21(28)25-23-12-17-16-5-3-2-4-15(16)6-7-20(17)27/h2-8,10,12-13,27H,9,11H2,1H3,(H,25,28)/b23-12+
Standard InChI Key: BNMNJFSCDCRHTA-FSJBWODESA-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: 373.42 | Molecular Weight (Monoisotopic): 373.1539 | AlogP: 3.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.57 | CX Basic pKa: 5.55 | CX LogP: 2.12 | CX LogD: 2.09 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.42 | Np Likeness Score: -1.72 |
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):