| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272652
Max Phase: Preclinical
Molecular Formula: C31H25NO5
Molecular Weight: 491.54
Associated Items:
Representations
Canonical SMILES: O=C1C(c2ccc(O)cc2)=C(c2ccc(O)cc2)/C(=C/c2ccc(O)cc2)N1CCc1ccc(O)cc1
Standard InChI: InChI=1S/C31H25NO5/c33-24-9-1-20(2-10-24)17-18-32-28(19-21-3-11-25(34)12-4-21)29(22-5-13-26(35)14-6-22)30(31(32)37)23-7-15-27(36)16-8-23/h1-16,19,33-36H,17-18H2/b28-19-
Standard InChI Key: VSRODIJFMZISTL-USHMODERSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 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: 491.54 | Molecular Weight (Monoisotopic): 491.1733 | AlogP: 5.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.62 | CX Basic pKa: | CX LogP: 5.60 | CX LogD: 5.58 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: -0.08 |
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):