| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4069473
Max Phase: Preclinical
Molecular Formula: C27H39N3O
Molecular Weight: 421.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C1/[C@@H](n2cc(CCCC)nn2)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C27H39N3O/c1-5-7-8-19-17-30(29-28-19)25-16-24-21-10-9-18-15-20(31)11-13-26(18,3)23(21)12-14-27(24,4)22(25)6-2/h6,15,17,21,23-25H,5,7-14,16H2,1-4H3/b22-6-/t21-,23+,24+,25+,26+,27-/m1/s1
Standard InChI Key: XTWQQTAJTVNUKG-JXXWFFNZSA-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: 421.63 | Molecular Weight (Monoisotopic): 421.3093 | AlogP: 6.25 | #Rotatable Bonds: 4 |
| 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: 0.54 | CX LogP: 5.95 | CX LogD: 5.95 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: 1.15 |
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):