| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5195415
Max Phase: Preclinical
Molecular Formula: C21H30N2
Molecular Weight: 310.49
Associated Items:
Representations
Canonical SMILES: C=CC(C)(C)c1c(CCNC)c2ccccc2n1CC=C(C)C
Standard InChI: InChI=1S/C21H30N2/c1-7-21(4,5)20-18(12-14-22-6)17-10-8-9-11-19(17)23(20)15-13-16(2)3/h7-11,13,22H,1,12,14-15H2,2-6H3
Standard InChI Key: LIBBUZYQCDQNRT-UHFFFAOYSA-N
Associated Targets(non-human)
Micrococcus luteus 7463 Activities
Mycolicibacterium phlei 631 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 310.49 | Molecular Weight (Monoisotopic): 310.2409 | AlogP: 4.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 16.96 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.26 | CX LogP: 5.11 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: 0.56 |
References
| 1. Almeida MC, Resende DISP, da Costa PM, Pinto MMM, Sousa E.. (2021) Tryptophan derived natural marine alkaloids and synthetic derivatives as promising antimicrobial agents., 209 [PMID:33153766] [10.1016/j.ejmech.2020.112945] |
Source
Source(1):