ID: ALA3262895
Chembl Id: CHEMBL3262895
PubChem CID: 90655992
Max Phase: Preclinical
Molecular Formula: C22H21BrN2O3
Molecular Weight: 441.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3c(c2)CCO3)CC1
Standard InChI: InChI=1S/C22H21BrN2O3/c23-19-5-1-16(2-6-19)3-8-21(26)24-10-12-25(13-11-24)22(27)18-4-7-20-17(15-18)9-14-28-20/h1-8,15H,9-14H2/b8-3+
Standard InChI Key: MNPPWOAWYZGUBL-FPYGCLRLSA-N
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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 |
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| Molecular Weight: 441.33 | Molecular Weight (Monoisotopic): 440.0736 | AlogP: 3.38 | #Rotatable Bonds: 3 |
| 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: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -0.79 |
| 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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