| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271572
Max Phase: Preclinical
Molecular Formula: C22H21NO4
Molecular Weight: 363.41
Associated Items:
Representations
Canonical SMILES: CC(C)=CCOc1ccc(C2=C(Cc3ccccc3)C(=O)N(O)C2=O)cc1
Standard InChI: InChI=1S/C22H21NO4/c1-15(2)12-13-27-18-10-8-17(9-11-18)20-19(21(24)23(26)22(20)25)14-16-6-4-3-5-7-16/h3-12,26H,13-14H2,1-2H3
Standard InChI Key: LMZRDHJKZVVPFJ-UHFFFAOYSA-N
Associated Targets(non-human)
Mycolicibacterium phlei 631 Activities
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: 363.41 | Molecular Weight (Monoisotopic): 363.1471 | AlogP: 3.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.36 | CX Basic pKa: | CX LogP: 4.21 | CX LogD: 3.89 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: 0.76 |
References
| 1. Mishra SK, Tripathi G, Kishore N, Singh RK, Singh A, Tiwari VK.. (2017) Drug development against tuberculosis: Impact of alkaloids., 137 [PMID:28628823] [10.1016/j.ejmech.2017.06.005] |
Source
Source(1):