ID: ALA3890841
Chembl Id: CHEMBL3890841
PubChem CID: 134136246
Max Phase: Preclinical
Molecular Formula: C20H21N
Molecular Weight: 275.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C1=C(CCN2CCc3ccccc3C2)Cc2ccccc21
Standard InChI: InChI=1S/C20H21N/c1-4-8-20-15-21(12-10-17(20)5-1)11-9-16-13-18-6-2-3-7-19(18)14-16/h1-8,13H,9-12,14-15H2
Standard InChI Key: CPTMQUFMCPDSBM-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 275.39 | Molecular Weight (Monoisotopic): 275.1674 | AlogP: 4.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.15 | CX LogP: 4.43 | CX LogD: 2.68 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: -0.24 |
| 1. Ofori E, Zhu XY, Etukala JR, Bricker BA, Ablordeppey SY.. (2016) Synthesis and evaluation of the structural elements in alkylated tetrahydroisoquinolines for binding to CNS receptors., 24 (22): [PMID:27717652] [10.1016/j.bmc.2016.09.019] |
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