| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1628192
Max Phase: Preclinical
Molecular Formula: C31H40BrNO4
Molecular Weight: 570.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12C[C@H](c3ccc(OCCCCCNC(=O)CBr)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
Standard InChI: InChI=1S/C31H40BrNO4/c1-31-18-26(20-5-9-23(10-6-20)37-16-4-2-3-15-33-29(36)19-32)30-24-12-8-22(34)17-21(24)7-11-25(30)27(31)13-14-28(31)35/h5-6,8-10,12,17,25-28,30,34-35H,2-4,7,11,13-16,18-19H2,1H3,(H,33,36)/t25-,26+,27-,28-,30+,31-/m0/s1
Standard InChI Key: SDWAJJSHCTYQLF-DILLNPACSA-N
Associated Targets(Human)
Estrogen receptor alpha 17718 Activities
Associated Targets(non-human)
Estrogen receptor 420 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: 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 |
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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: 570.57 | Molecular Weight (Monoisotopic): 569.2141 | AlogP: 6.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 78.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.30 | CX Basic pKa: | CX LogP: 5.78 | CX LogD: 5.77 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.25 | Np Likeness Score: 0.96 |
References
| 1. Aliau S, Delettre G, Mattras H, El Garrouj D, Nique F, Teutsch G, Borgna JL.. (2000) Steroidal affinity labels of the estrogen receptor alpha. 4. Electrophilic 11beta-aryl derivatives of estradiol., 43 (4): [PMID:10691688] [10.1021/jm990179s] |
Source
Source(1):