| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA131172
Max Phase: Preclinical
Molecular Formula: C30H39ClN2O3S
Molecular Weight: 543.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)C1CCC2C3C(CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3Sc1ccc(NC(=O)NCCCl)cc1
Standard InChI: InChI=1S/C30H39ClN2O3S/c1-18(34)23-8-9-24-27-25(11-13-30(23,24)3)29(2)12-10-21(35)16-19(29)17-26(27)37-22-6-4-20(5-7-22)33-28(36)32-15-14-31/h4-7,16,23-27H,8-15,17H2,1-3H3,(H2,32,33,36)/t23?,24?,25?,26-,27?,29+,30-/m1/s1
Standard InChI Key: LJHNAANEAMCCMK-YIGGIIIASA-N
Associated Targets(Human)
Breast cancer cell line 85 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: 543.17 | Molecular Weight (Monoisotopic): 542.2370 | AlogP: 6.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.27 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.60 | CX Basic pKa: | CX LogP: 5.54 | CX LogD: 5.54 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.39 | Np Likeness Score: 0.77 |
References
| 1. Leonessa F, Kim JH, Ghiorghis A, Kulawiec RJ, Hammer C, Talebian A, Clarke R.. (2002) C-7 analogues of progesterone as potent inhibitors of the P-glycoprotein efflux pump., 45 (2): [PMID:11784143] [10.1021/jm010126m] |
Source
Source(1):