| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA552627
Max Phase: Preclinical
Molecular Formula: C40H38Br2N10O2
Molecular Weight: 688.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.Br.N=c1n(CC(=O)N/N=C/c2ccc(/C=N/NC(=O)Cn3c(=N)n(Cc4ccccc4)c4ccccc43)cc2)c2ccccc2n1Cc1ccccc1
Standard InChI: InChI=1S/C40H36N10O2.2BrH/c41-39-47(25-31-11-3-1-4-12-31)33-15-7-9-17-35(33)49(39)27-37(51)45-43-23-29-19-21-30(22-20-29)24-44-46-38(52)28-50-36-18-10-8-16-34(36)48(40(50)42)26-32-13-5-2-6-14-32;;/h1-24,41-42H,25-28H2,(H,45,51)(H,46,52);2*1H/b41-39?,42-40?,43-23+,44-24+;;
Standard InChI Key: WNIJLLVFGCTWSF-BFXKTXQHSA-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: 688.80 | Molecular Weight (Monoisotopic): 688.3023 | AlogP: 4.56 | #Rotatable Bonds: 12 |
| Polar Surface Area: 150.34 | Molecular Species: BASE | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.34 | CX Basic pKa: 8.55 | CX LogP: 5.50 | CX LogD: 3.70 |
| Aromatic Rings: 7 | Heavy Atoms: 52 | QED Weighted: 0.11 | Np Likeness Score: -0.79 |
References
| 1. Bunyapaiboonsri T, Ramström H, Ramström O, Haiech J, Lehn JM.. (2003) Generation of bis-cationic heterocyclic inhibitors of Bacillus subtilis HPr kinase/phosphatase from a ditopic dynamic combinatorial library., 46 (26): [PMID:14667233] [10.1021/jm030917j] |
Source
Source(1):