| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2431377
Max Phase: Preclinical
Molecular Formula: C23H22N4O2
Molecular Weight: 386.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2ccccc2n1CCCC(=O)N/N=C/c1c(O)ccc2ccccc12
Standard InChI: InChI=1S/C23H22N4O2/c1-16-25-20-9-4-5-10-21(20)27(16)14-6-11-23(29)26-24-15-19-18-8-3-2-7-17(18)12-13-22(19)28/h2-5,7-10,12-13,15,28H,6,11,14H2,1H3,(H,26,29)/b24-15+
Standard InChI Key: IWLWWTMHDPIUND-BUVRLJJBSA-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 |
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Properties
| Molecular Weight: 386.46 | Molecular Weight (Monoisotopic): 386.1743 | AlogP: 4.13 | #Rotatable Bonds: 6 |
| 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: 6.17 | CX LogP: 3.63 | CX LogD: 3.58 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -1.54 |
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):