| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA419965
Max Phase: Preclinical
Molecular Formula: C36H44N2O3S
Molecular Weight: 584.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3Sc1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1
Standard InChI: InChI=1S/C36H44N2O3S/c1-22(24-8-6-5-7-9-24)37-34(41)38-26-10-12-28(13-11-26)42-32-21-25-20-27(40)16-18-35(25,3)31-17-19-36(4)29(23(2)39)14-15-30(36)33(31)32/h5-13,20,22,29-33H,14-19,21H2,1-4H3,(H2,37,38,41)/t22-,29-,30?,31?,32-,33?,35+,36-/m1/s1
Standard InChI Key: SQGHNPZGRAMUJI-ZYBYEZNESA-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: 584.83 | Molecular Weight (Monoisotopic): 584.3073 | AlogP: 8.38 | #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: 13.55 | CX Basic pKa: | CX LogP: 7.02 | CX LogD: 7.02 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.36 | Np Likeness Score: 0.52 |
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):