ID: ALA287135
Chembl Id: CHEMBL287135
PubChem CID: 12962933
Max Phase: Preclinical
Molecular Formula: C18H21NO3
Molecular Weight: 299.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](c1ccc(O)cc1)[C@@H](CC(N)=O)c1ccc(O)cc1
Standard InChI: InChI=1S/C18H21NO3/c1-2-16(12-3-7-14(20)8-4-12)17(11-18(19)22)13-5-9-15(21)10-6-13/h3-10,16-17,20-21H,2,11H2,1H3,(H2,19,22)/t16-,17+/m1/s1
Standard InChI Key: HWXDTHODTYSIKM-SJORKVTESA-N
| 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: 299.37 | Molecular Weight (Monoisotopic): 299.1521 | AlogP: 3.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.55 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.20 | CX Basic pKa: ┄ | CX LogP: 3.24 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: 0.26 |
| 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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