| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1628136
Max Phase: Preclinical
Molecular Formula: C29H37IO3
Molecular Weight: 560.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12C[C@H](c3ccc(OCCCCCI)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
Standard InChI: InChI=1S/C29H37IO3/c1-29-18-25(19-5-9-22(10-6-19)33-16-4-2-3-15-30)28-23-12-8-21(31)17-20(23)7-11-24(28)26(29)13-14-27(29)32/h5-6,8-10,12,17,24-28,31-32H,2-4,7,11,13-16,18H2,1H3/t24-,25+,26-,27-,28+,29-/m0/s1
Standard InChI Key: ABDODQBQMMBTCS-XYDZEHMXSA-N
Associated Targets(Human)
Estrogen receptor alpha 17718 Activities
Associated Targets(non-human)
Estrogen receptor 420 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 560.52 | Molecular Weight (Monoisotopic): 560.1787 | AlogP: 6.99 | #Rotatable Bonds: 7 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.30 | CX Basic pKa: | CX LogP: 7.31 | CX LogD: 7.31 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.22 | Np Likeness Score: 1.32 |
References
| 1. Aliau S, Delettre G, Mattras H, El Garrouj D, Nique F, Teutsch G, Borgna JL.. (2000) Steroidal affinity labels of the estrogen receptor alpha. 4. Electrophilic 11beta-aryl derivatives of estradiol., 43 (4): [PMID:10691688] [10.1021/jm990179s] |
Source
Source(1):