ID: ALA2022284
Chembl Id: CHEMBL2022284
PubChem CID: 70696056
Max Phase: Preclinical
Molecular Formula: C31H32FNO3S
Molecular Weight: 517.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccccc2CCCF)sc2cc(O)ccc12
Standard InChI: InChI=1S/C31H32FNO3S/c32-16-6-8-22-7-2-3-9-26(22)31-29(27-15-12-24(34)21-28(27)37-31)30(35)23-10-13-25(14-11-23)36-20-19-33-17-4-1-5-18-33/h2-3,7,9-15,21,34H,1,4-6,8,16-20H2
Standard InChI Key: RPXJYPJCYFILIZ-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 517.67 | Molecular Weight (Monoisotopic): 517.2087 | AlogP: 7.27 | #Rotatable Bonds: 10 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.41 | CX Basic pKa: 8.00 | CX LogP: 7.03 | CX LogD: 6.51 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.22 | Np Likeness Score: -0.58 |
| 1. Dadiboyena S.. (2012) Recent advances in the synthesis of raloxifene: a selective estrogen receptor modulator., 51 [PMID:22405286] [10.1016/j.ejmech.2012.02.021] |
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