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ID: ALA4543096
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(OCCN2CC(CF)C2)cc1
Standard InChI: InChI=1S/C29H27F2NO4S/c1-17-11-20(31)12-18(2)26(17)27(34)29-28(24-8-3-21(33)13-25(24)37-29)36-23-6-4-22(5-7-23)35-10-9-32-15-19(14-30)16-32/h3-8,11-13,19,33H,9-10,14-16H2,1-2H3
Standard InChI Key: XOIXKPAMOCOEMO-UHFFFAOYSA-N
Associated Targets(Human)
Estrogen receptor alpha 17718 Activities
MCF7:TAM1 25 Activities
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Associated Targets(non-human)
Zaire ebolavirus 77 Activities
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Marburgvirus 118 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: 6.67 | #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: 9.37 | CX Basic pKa: 7.74 | CX LogP: 6.57 | CX LogD: 6.24 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.25 | Np Likeness Score: -0.71 |
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] |
| 2. Cooper L,Schafer A,Li Y,Cheng H,Medegan Fagla B,Shen Z,Nowar R,Dye K,Anantpadma M,Davey RA,Thatcher GRJ,Rong L,Xiong R. (2020) Screening and Reverse-Engineering of Estrogen Receptor Ligands as Potent Pan-Filovirus Inhibitors., 63 (19.0): [PMID:32886512] [10.1021/acs.jmedchem.0c01001] |
Source
Source(1):