ID: ALA3559449
Chembl Id: CHEMBL3559449
PubChem CID: 118753772
Max Phase: Preclinical
Molecular Formula: C24H30BrN3O4
Molecular Weight: 415.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCCCCBr.O=C([O-])C(=O)O
Standard InChI: InChI=1S/C22H28BrN3.C2H2O4/c23-16-10-3-1-2-4-11-17-25-20-14-8-9-15-21(20)26(22(25)24)18-19-12-6-5-7-13-19;3-1(4)2(5)6/h5-9,12-15,24H,1-4,10-11,16-18H2;(H,3,4)(H,5,6)
Standard InChI Key: INSXVKGZWQWHRE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 415.40 | Molecular Weight (Monoisotopic): 414.1539 | AlogP: 5.29 | #Rotatable Bonds: 10 |
| Polar Surface Area: 34.83 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.88 | CX LogD: 1.88 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.27 | Np Likeness Score: -0.54 |
| 1. Ramström H, Bourotte M, Philippe C, Schmitt M, Haiech J, Bourguignon JJ.. (2004) Heterocyclic bis-cations as starting hits for design of inhibitors of the bifunctional enzyme histidine-containing protein kinase/phosphatase from Bacillus subtilis., 47 (9): [PMID:15084125] [10.1021/jm021043o] |
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