ID: ALA3559475
Chembl Id: CHEMBL3559475
PubChem CID: 118753797
Max Phase: Preclinical
Molecular Formula: C30H43N3O4
Molecular Weight: 420.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCC[n+]1c(N)n(CCCc2ccccc2)c2ccccc21.O=C([O-])C(=O)O
Standard InChI: InChI=1S/C28H41N3.C2H2O4/c1-2-3-4-5-6-7-8-9-10-16-23-30-26-21-14-15-22-27(26)31(28(30)29)24-17-20-25-18-12-11-13-19-25;3-1(4)2(5)6/h11-15,18-19,21-22,29H,2-10,16-17,20,23-24H2,1H3;(H,3,4)(H,5,6)
Standard InChI Key: XXAXUIYULAEVIW-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: 420.67 | Molecular Weight (Monoisotopic): 420.3373 | AlogP: 7.06 | #Rotatable Bonds: 15 |
| 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: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.21 | Np Likeness Score: -0.41 |
| 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(1):
