ID: ALA1940640
Chembl Id: CHEMBL1940640
PubChem CID: 57394829
Max Phase: Preclinical
Molecular Formula: C22H30N4O2
Molecular Weight: 382.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCC[C@@H](N)C(=O)NC(CCc1ccccc1)C(=O)NCc1ccccc1
Standard InChI: InChI=1S/C22H30N4O2/c23-15-7-12-19(24)21(27)26-20(14-13-17-8-3-1-4-9-17)22(28)25-16-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16,23-24H2,(H,25,28)(H,26,27)/t19-,20?/m1/s1
Standard InChI Key: VBRWIHSGCIBJIZ-FIWHBWSRSA-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: 382.51 | Molecular Weight (Monoisotopic): 382.2369 | AlogP: 1.49 | #Rotatable Bonds: 11 |
| 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: 12.84 | CX Basic pKa: 9.91 | CX LogP: 1.55 | CX LogD: -1.64 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -0.01 |
| 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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