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ID: ALA3249167
Max Phase: Preclinical
Molecular Formula: C25H33BrN2O
Molecular Weight: 358.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CCN(CC)CCCN1CC=C2C(=C(c3ccccc3)c3ccccc32)C1.O
Standard InChI: InChI=1S/C25H30N2.BrH.H2O/c1-3-26(4-2)16-10-17-27-18-15-22-21-13-8-9-14-23(21)25(24(22)19-27)20-11-6-5-7-12-20;;/h5-9,11-15H,3-4,10,16-19H2,1-2H3;1H;1H2
Standard InChI Key: JHXOKBAQUVIKTO-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: 358.53 | Molecular Weight (Monoisotopic): 358.2409 | AlogP: 4.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 6.48 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.95 | CX LogP: 4.30 | CX LogD: 1.75 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: -0.34 |
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):