ID: ALA25136
Chembl Id: CHEMBL25136
PubChem CID: 44274709
Max Phase: Preclinical
Molecular Formula: C19H21N2O3+
Molecular Weight: 325.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](c1ccc(O)cc1)[C@@H](CC(=O)C[N+]#N)c1ccc(O)cc1
Standard InChI: InChI=1S/C19H20N2O3/c1-2-18(13-3-7-15(22)8-4-13)19(11-17(24)12-21-20)14-5-9-16(23)10-6-14/h3-10,18-19H,2,11-12H2,1H3,(H-,22,23)/p+1/t18-,19+/m1/s1
Standard InChI Key: CMZLPKLGQGPZAR-MOPGFXCFSA-O
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 325.39 | Molecular Weight (Monoisotopic): 325.1547 | AlogP: 4.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.88 | CX Basic pKa: ┄ | CX LogP: 4.40 | CX LogD: 4.27 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: 0.40 |
| 1. Landvatter SW, Katzenellenbogen JA.. (1982) Nonsteroidal estrogens: synthesis and estrogen receptor binding affinity of derivatives of (3R*,4S*)-3,4-bis(4-hydroxyphenyl)hexane (hexestrol) and (2R*,3S*)-2,3-bis(4-hydroxyphenyl)pentane (norhexestrol) functionalized on the side chain., 25 (11): [PMID:6292423] [10.1021/jm00353a006] |
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