| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3343746
Max Phase: Preclinical
Molecular Formula: C31H35N3O2S
Molecular Weight: 513.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=c2\sc3nnc([C@]4(C)CCC[C@]5(C)c6ccc(C(C)C)cc6CC[C@@H]45)n3c2=O)cc1
Standard InChI: InChI=1S/C31H35N3O2S/c1-19(2)21-9-13-24-22(18-21)10-14-26-30(24,3)15-6-16-31(26,4)28-32-33-29-34(28)27(35)25(37-29)17-20-7-11-23(36-5)12-8-20/h7-9,11-13,17-19,26H,6,10,14-16H2,1-5H3/b25-17-/t26-,30-,31-/m1/s1
Standard InChI Key: FLMAVBUNPPGSRA-OPTCRBOHSA-N
Associated Targets(non-human)
Botryosphaeria berengeriana 484 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 513.71 | Molecular Weight (Monoisotopic): 513.2450 | AlogP: 5.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.25 | CX LogD: 7.25 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.35 | Np Likeness Score: 0.04 |
References
| 1. González MA.. (2014) Synthetic derivatives of aromatic abietane diterpenoids and their biological activities., 87 [PMID:25440884] [10.1016/j.ejmech.2014.10.023] |
Source
Source(1):