| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4080181
Max Phase: Preclinical
Molecular Formula: C24H33N3O2
Molecular Weight: 395.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C1/[C@@H](n2cc(CO)nn2)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C24H33N3O2/c1-4-19-22(27-13-16(14-28)25-26-27)12-21-18-6-5-15-11-17(29)7-9-23(15,2)20(18)8-10-24(19,21)3/h4,11,13,18,20-22,28H,5-10,12,14H2,1-3H3/b19-4-/t18-,20+,21+,22+,23+,24-/m1/s1
Standard InChI Key: GEWYWRATWZGNQX-VJSBNCGGSA-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: 395.55 | Molecular Weight (Monoisotopic): 395.2573 | AlogP: 4.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.75 | Np Likeness Score: 1.36 |
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):