| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2431384
Max Phase: Preclinical
Molecular Formula: C18H18N4O2
Molecular Weight: 322.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nccn1CCC(=O)N/N=C/c1c(O)ccc2ccccc12
Standard InChI: InChI=1S/C18H18N4O2/c1-13-19-9-11-22(13)10-8-18(24)21-20-12-16-15-5-3-2-4-14(15)6-7-17(16)23/h2-7,9,11-12,23H,8,10H2,1H3,(H,21,24)/b20-12+
Standard InChI Key: XHNDPRXTDHMKTD-UDWIEESQSA-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: 322.37 | Molecular Weight (Monoisotopic): 322.1430 | AlogP: 2.59 | #Rotatable Bonds: 5 |
| 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: 8.60 | CX Basic pKa: 7.32 | CX LogP: 1.75 | CX LogD: 1.66 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: -1.70 |
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):