| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273022
Max Phase: Preclinical
Molecular Formula: C20H18N2O3S
Molecular Weight: 366.44
Associated Items:
Representations
Canonical SMILES: CS1(C2=CC(=O)C3=C(C2)c2nccc4cccc(c24)N3)CCC(=O)OC1
Standard InChI: InChI=1S/C20H18N2O3S/c1-26(8-6-17(24)25-11-26)13-9-14-19(16(23)10-13)22-15-4-2-3-12-5-7-21-20(14)18(12)15/h2-5,7,10,22H,6,8-9,11H2,1H3
Standard InChI Key: ARXWLSVXOGPTMO-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium 258 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: 366.44 | Molecular Weight (Monoisotopic): 366.1038 | AlogP: 3.57 | #Rotatable Bonds: 1 |
| Polar Surface Area: 68.29 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.71 | CX Basic pKa: 7.92 | CX LogP: -3.27 | CX LogD: -2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: 0.27 |
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):