ID: ALA3559467
Chembl Id: CHEMBL3559467
PubChem CID: 118753790
Max Phase: Preclinical
Molecular Formula: C29H41N3O5
Molecular Weight: 422.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCC[n+]1c(N)n(Cc2ccc(OC)cc2)c2ccccc21.O=C([O-])C(=O)O
Standard InChI: InChI=1S/C27H39N3O.C2H2O4/c1-3-4-5-6-7-8-9-10-11-14-21-29-25-15-12-13-16-26(25)30(27(29)28)22-23-17-19-24(31-2)20-18-23;3-1(4)2(5)6/h12-13,15-20,28H,3-11,14,21-22H2,1-2H3;(H,3,4)(H,5,6)
Standard InChI Key: BJSYNBNKDROBNV-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: 422.64 | Molecular Weight (Monoisotopic): 422.3166 | AlogP: 6.49 | #Rotatable Bonds: 14 |
| Polar Surface Area: 44.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.24 | Np Likeness Score: -0.45 |
| 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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