| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4878045
Max Phase: Preclinical
Molecular Formula: C25H25ClFNO
Molecular Weight: 409.93
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1cccc(CN(CC2(c3ccccc3F)CCCC2)c2ccccc2)c1Cl
Standard InChI: InChI=1S/C25H25ClFNO/c26-24-19(9-8-14-23(24)29)17-28(20-10-2-1-3-11-20)18-25(15-6-7-16-25)21-12-4-5-13-22(21)27/h1-5,8-14,29H,6-7,15-18H2
Standard InChI Key: YFWNPMUNKWNFAV-UHFFFAOYSA-N
Associated Targets(Human)
ESR1 Tclin Estrogen receptor alpha (17718 Activities)
MCF7 (126967 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 409.93 | Molecular Weight (Monoisotopic): 409.1609 | AlogP: 6.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 23.47 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.87 | CX Basic pKa: 3.16 | CX LogP: 7.43 | CX LogD: 7.31 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -0.51 |
References
| 1. Disch JS, Duffy JM, Lee ECY, Gikunju D, Chan B, Levin B, Monteiro MI, Talcott SA, Lau AC, Zhou F, Kozhushnyan A, Westlund NE, Mullins PB, Yu Y, von Rechenberg M, Zhang J, Arnautova YA, Liu Y, Zhang Y, McRiner AJ, Keefe AD, Kohlmann A, Clark MA, Cuozzo JW, Huguet C, Arora S.. (2021) Bispecific Estrogen Receptor α Degraders Incorporating Novel Binders Identified Using DNA-Encoded Chemical Library Screening., 64 (8.0): [PMID:33844532] [10.1021/acs.jmedchem.1c00127] |
Source
Source(1):