ID: ALA38819
Chembl Id: CHEMBL38819
PubChem CID: 73348218
Max Phase: Preclinical
Molecular Formula: C21H27IO2
Molecular Weight: 438.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@@](C)(c1ccc(O)cc1)[C@H](CCCCI)c1ccc(O)cc1
Standard InChI: InChI=1S/C21H27IO2/c1-3-21(2,17-9-13-19(24)14-10-17)20(6-4-5-15-22)16-7-11-18(23)12-8-16/h7-14,20,23-24H,3-6,15H2,1-2H3/t20-,21+/m1/s1
Standard InChI Key: NOMKVUJRUQVEHE-RTWAWAEBSA-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: 438.35 | Molecular Weight (Monoisotopic): 438.1056 | AlogP: 6.15 | #Rotatable Bonds: 8 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.90 | CX Basic pKa: ┄ | CX LogP: 7.09 | CX LogD: 7.09 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.29 | Np Likeness Score: 0.15 |
| 1. Köhle H, Krohn K, Leclercq G.. (1989) Hexestrol-linked cytotoxic agents: synthesis and binding affinity for estrogen receptors., 32 (7): [PMID:2544725] [10.1021/jm00127a023] |
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