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ID: ALA3249176
Max Phase: Preclinical
Molecular Formula: C22H29BrN2
Molecular Weight: 320.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CN(C)CCN1CC[C@H]2c3ccccc3[C@H](c3ccccc3)[C@H]2C1
Standard InChI: InChI=1S/C22H28N2.BrH/c1-23(2)14-15-24-13-12-19-18-10-6-7-11-20(18)22(21(19)16-24)17-8-4-3-5-9-17;/h3-11,19,21-22H,12-16H2,1-2H3;1H/t19-,21-,22-;/m0./s1
Standard InChI Key: ZONDBKFZNHMUQZ-QOXGANSBSA-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: 320.48 | Molecular Weight (Monoisotopic): 320.2252 | AlogP: 3.80 | #Rotatable Bonds: 4 |
| 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: 9.70 | CX LogP: 3.87 | CX LogD: 1.60 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -0.43 |
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):