| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3559472
Max Phase: Preclinical
Molecular Formula: C38H42N6O4
Molecular Weight: 558.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCCCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21.O=C([O-])C(=O)[O-]
Standard InChI: InChI=1S/C36H40N6.C2H2O4/c37-35-39(31-21-11-13-23-33(31)41(35)27-29-17-7-5-8-18-29)25-15-3-1-2-4-16-26-40-32-22-12-14-24-34(32)42(36(40)38)28-30-19-9-6-10-20-30;3-1(4)2(5)6/h5-14,17-24,37-38H,1-4,15-16,25-28H2;(H,3,4)(H,5,6)
Standard InChI Key: QEOIRLASLSZTPT-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: 558.77 | Molecular Weight (Monoisotopic): 558.3460 | AlogP: 6.47 | #Rotatable Bonds: 13 |
| 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: -0.47 | CX LogD: -0.47 |
| Aromatic Rings: 6 | Heavy Atoms: 42 | QED Weighted: 0.13 | Np Likeness Score: -0.34 |
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):