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ID: ALA3249178
Max Phase: Preclinical
Molecular Formula: C25H22BrN
Molecular Weight: 335.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.C1=C2C(=C(c3ccccc3)c3ccccc32)CN(Cc2ccccc2)C1
Standard InChI: InChI=1S/C25H21N.BrH/c1-3-9-19(10-4-1)17-26-16-15-22-21-13-7-8-14-23(21)25(24(22)18-26)20-11-5-2-6-12-20;/h1-15H,16-18H2;1H
Standard InChI Key: VQILBAOKFWGFNU-UHFFFAOYSA-N
Associated Targets(non-human)
Heart 171 Activities
Canis familiaris 36305 Activities
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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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Properties
| Molecular Weight: 335.45 | Molecular Weight (Monoisotopic): 335.1674 | AlogP: 5.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 3.24 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.20 | CX LogP: 5.23 | CX LogD: 4.37 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -0.01 |
References
| 1. Ellefson CR, Woo CM, Cusic JW.. (1978) Synthesis and antiarrhythmic activity of 2-dialkylaminoalkyl-9-phenyl-1H-indeno[2,1-c]pyridine derivatives., 21 (4): [PMID:650662] [10.1021/jm00202a005] |
Source
Source(1):