| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286314
Max Phase: Preclinical
Molecular Formula: C18H17NO3
Molecular Weight: 295.34
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4
Standard InChI: InChI=1S/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3
Standard InChI Key: RFWCCZDSXIZJMF-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium sp. 32 Activities
Molecule Features
| Natural Product: Yes | 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: 295.34 | Molecular Weight (Monoisotopic): 295.1208 | AlogP: 2.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 39.72 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.14 | CX LogP: 2.78 | CX LogD: 1.05 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: 1.65 |
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):