Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA3249179
Max Phase: Preclinical
Molecular Formula: C18H20BrN
Molecular Weight: 249.36
Molecule Type: Small molecule
Associated Items:
ID: ALA3249179
Max Phase: Preclinical
Molecular Formula: C18H20BrN
Molecular Weight: 249.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Br.c1ccc([C@@H]2c3ccccc3[C@@H]3CCNC[C@H]23)cc1
Standard InChI: InChI=1S/C18H19N.BrH/c1-2-6-13(7-3-1)18-16-9-5-4-8-14(16)15-10-11-19-12-17(15)18;/h1-9,15,17-19H,10-12H2;1H/t15-,17-,18+;/m0./s1
Standard InChI Key: WNEMIFFVIDUJMK-TZQBAMPOSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 249.36 | Molecular Weight (Monoisotopic): 249.1517 | AlogP: 3.53 | #Rotatable Bonds: 1 |
Polar Surface Area: 12.03 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 10.23 | CX LogP: 3.47 | CX LogD: 0.78 |
Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.82 | Np Likeness Score: 0.35 |
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(1):