| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282916
Max Phase: Preclinical
Molecular Formula: C23H31NO4
Molecular Weight: 385.50
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](Cc2ccc(O)cc2)C1=O
Standard InChI: InChI=1S/C23H31NO4/c1-5-6-14(2)11-15(3)12-16(4)21(26)20-22(27)19(24-23(20)28)13-17-7-9-18(25)10-8-17/h6-10,15-16,19,25-26H,5,11-13H2,1-4H3,(H,24,28)/b14-6+,21-20-/t15-,16-,19-/m0/s1
Standard InChI Key: KGVANRZKBPUYPV-PWFBFJQWSA-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: 385.50 | Molecular Weight (Monoisotopic): 385.2253 | AlogP: 4.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.63 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.04 | CX Basic pKa: | CX LogP: 4.69 | CX LogD: 2.36 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.27 | Np Likeness Score: 1.45 |
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):