| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4570799
Max Phase: Preclinical
Molecular Formula: C47H50F6N6O7S
Molecular Weight: 957.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C(\C#N)C(=O)NCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
Standard InChI: InChI=1S/C47H50F6N6O7S/c1-27-40(67-26-57-27)30-12-9-28(10-13-30)23-56-43(63)36-21-34(60)24-59(36)44(64)41(45(2,3)4)58-39(61)8-6-7-17-55-42(62)32(22-54)18-29-11-16-37(38(19-29)65-5)66-25-31-14-15-33(46(48,49)50)20-35(31)47(51,52)53/h9-16,18-20,26,34,36,41,60H,6-8,17,21,23-25H2,1-5H3,(H,55,62)(H,56,63)(H,58,61)/b32-18+/t34-,36+,41-/m1/s1
Standard InChI Key: POTUUCUOBIVSIX-BDUCEWPUSA-N
Associated Targets(Human)
Estrogen-related receptor alpha 573 Activities
von Hippel-Lindau disease tumor suppressor/Steroid hormone receptor ERR1 46 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
VHL/Steroid hormone receptor ERR2 1 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
VHL/Estrogen-related receptor gamma 1 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 957.01 | Molecular Weight (Monoisotopic): 956.3366 | AlogP: 7.75 | #Rotatable Bonds: 17 |
| Polar Surface Area: 182.98 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.32 | CX Basic pKa: 2.65 | CX LogP: 5.87 | CX LogD: 5.87 |
| Aromatic Rings: 4 | Heavy Atoms: 67 | QED Weighted: 0.04 | Np Likeness Score: -0.71 |
References
| 1. Peng L, Zhang Z, Lei C, Li S, Zhang Z, Ren X, Chang Y, Zhang Y, Xu Y, Ding K.. (2019) Identification of New Small-Molecule Inducers of Estrogen-related Receptor α (ERRα) Degradation., 10 (5): [PMID:31097997] [10.1021/acsmedchemlett.9b00025] |
Source
Source(1):