ID: ALA3559454
Chembl Id: CHEMBL3559454
PubChem CID: 118753777
Max Phase: Preclinical
Molecular Formula: C28H37Cl2N3O4
Molecular Weight: 461.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCC[n+]1c(N)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc21.O=C([O-])C(=O)O
Standard InChI: InChI=1S/C26H35Cl2N3.C2H2O4/c1-2-3-4-5-6-7-8-9-10-13-18-30-24-14-11-12-15-25(24)31(26(30)29)20-21-16-17-22(27)23(28)19-21;3-1(4)2(5)6/h11-12,14-17,19,29H,2-10,13,18,20H2,1H3;(H,3,4)(H,5,6)
Standard InChI Key: JCSNASOXVZDQOJ-UHFFFAOYSA-N
| 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: 461.50 | Molecular Weight (Monoisotopic): 460.2281 | AlogP: 7.79 | #Rotatable Bonds: 13 |
| Polar Surface Area: 34.83 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.20 | Np Likeness Score: -0.75 |
| 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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