ID: ALA1627464
Chembl Id: CHEMBL1627464
PubChem CID: 9853227
Max Phase: Preclinical
Molecular Formula: C20H24O2
Molecular Weight: 296.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CCC21C
Standard InChI: InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19?,20+/m1/s1
Standard InChI Key: BFPYWIDHMRZLRN-QDSUGMFFSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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: 296.41 | Molecular Weight (Monoisotopic): 296.1776 | AlogP: 3.61 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.33 | CX Basic pKa: ┄ | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: 1.59 |
| 1. (2015) Method of treating human skin and a skin care composition for use in such a method, |
| 2. (2015) Pharmaceutical composition comprising estetrol derivatives for use in cancer therapy, |
Source(1):
