| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA129251
Max Phase: Preclinical
Molecular Formula: C35H42N2O5S2
Molecular Weight: 634.86
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)NS(=O)(=O)c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C35H42N2O5S2/c1-21-5-11-27(12-6-21)44(41,42)37-33(40)36-24-7-9-26(10-8-24)43-31-20-23-19-25(39)15-17-34(23,3)30-16-18-35(4)28(22(2)38)13-14-29(35)32(30)31/h5-12,19,28-32H,13-18,20H2,1-4H3,(H2,36,37,40)/t28-,29?,30?,31-,32?,34+,35-/m1/s1
Standard InChI Key: YSNVGHNSFPEGCP-OUDYNLQWSA-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: 634.86 | Molecular Weight (Monoisotopic): 634.2535 | AlogP: 7.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.41 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.60 | CX Basic pKa: | CX LogP: 6.77 | CX LogD: 5.83 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.34 | Np Likeness Score: 0.45 |
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):