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ID: ALA2431374
Max Phase: Preclinical
Molecular Formula: C22H20N4O3
Molecular Weight: 388.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2ccccc2n1CCC(=O)N/N=C/c1c(O)ccc2cc(O)ccc12
Standard InChI: InChI=1S/C22H20N4O3/c1-14-24-19-4-2-3-5-20(19)26(14)11-10-22(29)25-23-13-18-17-8-7-16(27)12-15(17)6-9-21(18)28/h2-9,12-13,27-28H,10-11H2,1H3,(H,25,29)/b23-13+
Standard InChI Key: IQUWBCBVVXDBFJ-YDZHTSKRSA-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 |
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Properties
| Molecular Weight: 388.43 | Molecular Weight (Monoisotopic): 388.1535 | AlogP: 3.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.56 | CX Basic pKa: 6.16 | CX LogP: 3.04 | CX LogD: 2.98 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.36 | Np Likeness Score: -1.31 |
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):