| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266371
Max Phase: Preclinical
Molecular Formula: C20H26N2O
Molecular Weight: 310.44
Associated Items:
Representations
Canonical SMILES: CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN(C2)C13
Standard InChI: InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20?/m0/s1
Standard InChI Key: HSIBGVUMFOSJPD-CICBKQEESA-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: 310.44 | Molecular Weight (Monoisotopic): 310.2045 | AlogP: 3.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 28.26 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.97 | CX LogP: 3.53 | CX LogD: 1.96 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.91 | Np Likeness Score: 1.00 |
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):