| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA226327
Max Phase: Preclinical
Molecular Formula: C27H27NO3S
Molecular Weight: 445.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccccc3)sc2c1
Standard InChI: InChI=1S/C27H27NO3S/c29-21-9-14-24-25(19-21)32-27(20-7-3-1-4-8-20)26(24)31-23-12-10-22(11-13-23)30-18-17-28-15-5-2-6-16-28/h1,3-4,7-14,19,29H,2,5-6,15-18H2
Standard InChI Key: AMGFCHULXKRDJH-UHFFFAOYSA-N
Associated Targets(Human)
Estrogen receptor alpha 17718 Activities
Estrogen receptor beta 9272 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Marburgvirus 118 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Zaire ebolavirus 77 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: 445.58 | Molecular Weight (Monoisotopic): 445.1712 | AlogP: 6.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 41.93 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.47 | CX Basic pKa: 8.68 | CX LogP: 6.05 | CX LogD: 5.01 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -0.66 |
References
| 1. Qin Z, Kastrati I, Chandrasena RE, Liu H, Yao P, Petukhov PA, Bolton JL, Thatcher GR.. (2007) Benzothiophene selective estrogen receptor modulators with modulated oxidative activity and receptor affinity., 50 (11): [PMID:17489582] [10.1021/jm070079j] |
| 2. Cooper L,Schafer A,Li Y,Cheng H,Medegan Fagla B,Shen Z,Nowar R,Dye K,Anantpadma M,Davey RA,Thatcher GRJ,Rong L,Xiong R. (2020) Screening and Reverse-Engineering of Estrogen Receptor Ligands as Potent Pan-Filovirus Inhibitors., 63 (19.0): [PMID:32886512] [10.1021/acs.jmedchem.0c01001] |
Source
Source(1):