ID: ALA1940624
Chembl Id: CHEMBL1940624
PubChem CID: 56656500
Max Phase: Preclinical
Molecular Formula: C25H30N4O2
Molecular Weight: 418.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccc2ccccc2c1
Standard InChI: InChI=1S/C25H30N4O2/c26-16-6-11-22(27)24(30)29-23(15-12-18-7-2-1-3-8-18)25(31)28-21-14-13-19-9-4-5-10-20(19)17-21/h1-5,7-10,13-14,17,22-23H,6,11-12,15-16,26-27H2,(H,28,31)(H,29,30)/t22-,23+/m0/s1
Standard InChI Key: UMRZDMGZKKABKI-XZOQPEGZSA-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: 418.54 | Molecular Weight (Monoisotopic): 418.2369 | AlogP: 2.96 | #Rotatable Bonds: 10 |
| Polar Surface Area: 110.24 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.67 | CX Basic pKa: 9.91 | CX LogP: 2.83 | CX LogD: -0.36 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -0.17 |
| 1. Okandeji BO, Greenwald DM, Wroten J, Sello JK.. (2011) Synthesis and evaluation of inhibitors of bacterial drug efflux pumps of the major facilitator superfamily., 19 (24): [PMID:22055717] [10.1016/j.bmc.2011.10.011] |
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