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5-(6-bromopyridin-3-yl)-5-(cyclopentylmethyl)-5H-imidazo[2,1-a]isoindole
ID: ALA1801328
Chembl Id: CHEMBL1801328
PubChem CID: 46202041
Max Phase: Preclinical
Molecular Formula: C21H20BrN3
Molecular Weight: 394.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Brc1ccc(C2(CC3CCCC3)c3ccccc3-c3nccn32)cn1
Standard InChI: InChI=1S/C21H20BrN3/c22-19-10-9-16(14-24-19)21(13-15-5-1-2-6-15)18-8-4-3-7-17(18)20-23-11-12-25(20)21/h3-4,7-12,14-15H,1-2,5-6,13H2
Standard InChI Key: CCURDBOJGLDCJF-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 394.32 | Molecular Weight (Monoisotopic): 393.0841 | AlogP: 5.39 | #Rotatable Bonds: 3 |
Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
#RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 5.63 | CX LogP: 5.22 | CX LogD: 5.21 |
Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -0.19 |
References
1. Trotter BW, Nanda KK, Manley PJ, Uebele VN, Condra CL, Gotter AL, Menzel K, Henault M, Stocco R, Renger JJ, Hartman GD, Bilodeau MT.. (2010) Tricyclic imidazole antagonists of the Neuropeptide S Receptor., 20 (15): [PMID:20615693] [10.1016/j.bmcl.2010.04.016] |