ID: ALA3262886
Chembl Id: CHEMBL3262886
PubChem CID: 86579942
Max Phase: Preclinical
Molecular Formula: C21H21BrN2O3
Molecular Weight: 429.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1
Standard InChI: InChI=1S/C21H21BrN2O3/c1-27-19-9-2-16(3-10-19)4-11-20(25)23-12-14-24(15-13-23)21(26)17-5-7-18(22)8-6-17/h2-11H,12-15H2,1H3/b11-4+
Standard InChI Key: SFGNFJHYZWZCMR-NYYWCZLTSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 429.31 | Molecular Weight (Monoisotopic): 428.0736 | AlogP: 3.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -0.76 |
| 1. Gessier F, Preuss I, Yin H, Rosenkilde MM, Laurent S, Endres R, Chen YA, Marsilje TH, Seuwen K, Nguyen DG, Sailer AW.. (2014) Identification and characterization of small molecule modulators of the Epstein-Barr virus-induced gene 2 (EBI2) receptor., 57 (8): [PMID:24678947] [10.1021/jm4019355] |
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