| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4104414
Max Phase: Preclinical
Molecular Formula: C27H36N4O
Molecular Weight: 432.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C1/[C@@H](n2cc(CCCC#N)nn2)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C27H36N4O/c1-4-22-25(31-17-19(29-30-31)7-5-6-14-28)16-24-21-9-8-18-15-20(32)10-12-26(18,2)23(21)11-13-27(22,24)3/h4,15,17,21,23-25H,5-13,16H2,1-3H3/b22-4-/t21-,23+,24+,25+,26+,27-/m1/s1
Standard InChI Key: KOKHDUXVXYDCMJ-VGUVVZNNSA-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: 432.61 | Molecular Weight (Monoisotopic): 432.2889 | AlogP: 5.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.40 | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: 1.00 |
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):