| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA338904
Max Phase: Preclinical
Molecular Formula: C30H40N2O3S
Molecular Weight: 508.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=O)Nc1ccc(S[C@@H]2CC3=CC(=O)CC[C@]3(C)C3CC[C@]4(C)C(C(C)=O)CCC4C32)cc1
Standard InChI: InChI=1S/C30H40N2O3S/c1-5-31-28(35)32-20-6-8-22(9-7-20)36-26-17-19-16-21(34)12-14-29(19,3)25-13-15-30(4)23(18(2)33)10-11-24(30)27(25)26/h6-9,16,23-27H,5,10-15,17H2,1-4H3,(H2,31,32,35)/t23?,24?,25?,26-,27?,29+,30-/m1/s1
Standard InChI Key: PCDQVPABFUIFRD-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: 508.73 | Molecular Weight (Monoisotopic): 508.2760 | AlogP: 6.64 | #Rotatable Bonds: 5 |
| 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: 13.61 | CX Basic pKa: | CX LogP: 5.24 | CX LogD: 5.24 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.47 | Np Likeness Score: 0.74 |
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):