| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3559463
Max Phase: Preclinical
Molecular Formula: C31H37N5O4
Molecular Weight: 454.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCN1CCN(c2ccccc2)CC1.O=C([O-])C(=O)O
Standard InChI: InChI=1S/C29H35N5.C2H2O4/c30-29-33(27-16-8-9-17-28(27)34(29)24-25-12-4-1-5-13-25)19-11-3-10-18-31-20-22-32(23-21-31)26-14-6-2-7-15-26;3-1(4)2(5)6/h1-2,4-9,12-17,30H,3,10-11,18-24H2;(H,3,4)(H,5,6)
Standard InChI Key: GWVMLQUQOKFCIO-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: 454.64 | Molecular Weight (Monoisotopic): 454.2965 | AlogP: 4.55 | #Rotatable Bonds: 9 |
| Polar Surface Area: 41.31 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.50 | CX LogP: 1.45 | CX LogD: 0.32 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -1.07 |
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):