ID: ALA75993
Chembl Id: CHEMBL75993
PubChem CID: 11204088
Max Phase: Preclinical
Molecular Formula: C36H50N5+
Molecular Weight: 552.83
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCCCCCCCCN1CCN(c2ccccc2)CC1
Standard InChI: InChI=1S/C36H49N5/c37-36-40(34-23-15-16-24-35(34)41(36)31-32-19-11-9-12-20-32)26-18-8-6-4-2-1-3-5-7-17-25-38-27-29-39(30-28-38)33-21-13-10-14-22-33/h9-16,19-24,37H,1-8,17-18,25-31H2/p+1
Standard InChI Key: MMRAVWGZMUDIIB-UHFFFAOYSA-O
| 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: 552.83 | Molecular Weight (Monoisotopic): 552.4061 | AlogP: 7.28 | #Rotatable Bonds: 16 |
| Polar Surface Area: 41.31 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.58 | CX LogP: 4.57 | CX LogD: 3.36 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.12 | Np Likeness Score: -0.89 |
| 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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