| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269058
Max Phase: Preclinical
Molecular Formula: C23H31NO5
Molecular Weight: 401.50
Associated Items:
Representations
Canonical SMILES: CC/C=C(\C)C[C@H](C)C[C@H](C)/C(O)=C1/C(=O)N[C@@H]([C@@H](O)c2ccc(O)cc2)C1=O
Standard InChI: InChI=1S/C23H31NO5/c1-5-6-13(2)11-14(3)12-15(4)20(26)18-22(28)19(24-23(18)29)21(27)16-7-9-17(25)10-8-16/h6-10,14-15,19,21,25-27H,5,11-12H2,1-4H3,(H,24,29)/b13-6+,20-18-/t14-,15-,19-,21-/m0/s1
Standard InChI Key: CRZCNQJDEBVYEU-DUQOIEBXSA-N
Associated Targets(non-human)
Mycolicibacterium vaccae 371 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: 401.50 | Molecular Weight (Monoisotopic): 401.2202 | AlogP: 3.71 | #Rotatable Bonds: 8 |
| Polar Surface Area: 106.86 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.93 | CX Basic pKa: | CX LogP: 3.78 | CX LogD: 1.33 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.23 | Np Likeness Score: 1.47 |
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):