| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4067560
Max Phase: Preclinical
Molecular Formula: C29H34FN3O
Molecular Weight: 459.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C1/[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C29H34FN3O/c1-4-23-27(33-17-26(31-32-33)18-5-8-20(30)9-6-18)16-25-22-10-7-19-15-21(34)11-13-28(19,2)24(22)12-14-29(23,25)3/h4-6,8-9,15,17,22,24-25,27H,7,10-14,16H2,1-3H3/b23-4-/t22-,24+,25+,27+,28+,29-/m1/s1
Standard InChI Key: ZUDSQPQMUVSUJX-UESWEDANSA-N
Associated Targets(non-human)
LLC-PK1 2135 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: 459.61 | Molecular Weight (Monoisotopic): 459.2686 | AlogP: 6.71 | #Rotatable Bonds: 2 |
| Polar Surface Area: 47.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.41 | CX LogD: 6.41 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.47 | Np Likeness Score: 0.73 |
References
| 1. Lee D, Kim T, Kim KH, Ham J, Jang TS, Kang KS, Lee JW.. (2017) Evaluation of guggulsterone derivatives as novel kidney cell protective agents against cisplatin-induced nephrotoxicity., 27 (14): [PMID:28552338] [10.1016/j.bmcl.2017.05.033] |
Source
Source(1):