| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3559469
Max Phase: Preclinical
Molecular Formula: C35H36N6O4
Molecular Weight: 516.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21.O=C([O-])C(=O)[O-]
Standard InChI: InChI=1S/C33H34N6.C2H2O4/c34-32-36(28-18-8-10-20-30(28)38(32)24-26-14-4-1-5-15-26)22-12-3-13-23-37-29-19-9-11-21-31(29)39(33(37)35)25-27-16-6-2-7-17-27;3-1(4)2(5)6/h1-2,4-11,14-21,34-35H,3,12-13,22-25H2;(H,3,4)(H,5,6)
Standard InChI Key: VLBIDOMUJPAYNY-UHFFFAOYSA-N
Associated Targets(non-human)
HPr kinase 97 Activities
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: 516.69 | Molecular Weight (Monoisotopic): 516.2990 | AlogP: 5.30 | #Rotatable Bonds: 10 |
| Polar Surface Area: 69.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.80 | CX LogD: -1.80 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.19 | Np Likeness Score: -0.36 |
References
| 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] |
Source
Source(1):