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ID: ALA4533964
Max Phase: Preclinical
Molecular Formula: C29H27F2NO4S
Molecular Weight: 523.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OC2CN(CCCF)C2)cc1
Standard InChI: InChI=1S/C29H27F2NO4S/c1-17-12-19(31)13-18(2)26(17)27(34)29-28(24-9-4-20(33)14-25(24)37-29)36-22-7-5-21(6-8-22)35-23-15-32(16-23)11-3-10-30/h4-9,12-14,23,33H,3,10-11,15-16H2,1-2H3
Standard InChI Key: NVLGQWAGLGESRS-UHFFFAOYSA-N
Associated Targets(Human)
Estrogen receptor alpha 17718 Activities
MCF7:TAM1 25 Activities
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T47D 39041 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Rattus norvegicus 775804 Activities
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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 |
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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: 523.60 | Molecular Weight (Monoisotopic): 523.1629 | AlogP: 6.81 | #Rotatable Bonds: 9 |
| Polar Surface Area: 59.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.36 | CX Basic pKa: 6.76 | CX LogP: 6.82 | CX LogD: 6.72 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.24 | Np Likeness Score: -0.59 |
References
| 1. Lu Y, Gutgesell LM, Xiong R, Zhao J, Li Y, Rosales CI, Hollas M, Shen Z, Gordon-Blake J, Dye K, Wang Y, Lee S, Chen H, He D, Dubrovyskyii O, Zhao H, Huang F, Lasek AW, Tonetti DA, Thatcher GRJ.. (2019) Design and Synthesis of Basic Selective Estrogen Receptor Degraders for Endocrine Therapy Resistant Breast Cancer., 62 (24): [PMID:31746603] [10.1021/acs.jmedchem.9b01580] |
Source
Source(1):