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ID: ALA1899983
Max Phase: Preclinical
Molecular Formula: C18H19ClN2O
Molecular Weight: 314.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)C1(Nc2ccc(-c3ccc(Cl)cc3)cc2)CCCC1
Standard InChI: InChI=1S/C18H19ClN2O/c19-15-7-3-13(4-8-15)14-5-9-16(10-6-14)21-18(17(20)22)11-1-2-12-18/h3-10,21H,1-2,11-12H2,(H2,20,22)
Standard InChI Key: GXLJNTUXLQXSRQ-UHFFFAOYSA-N
Associated Targets(Human)
Glucagon-like peptide 1 receptor 111429 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Giardia 1682 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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
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Mechanisms of Action
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Properties
| Molecular Weight: 314.82 | Molecular Weight (Monoisotopic): 314.1186 | AlogP: 4.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.18 | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.89 | Np Likeness Score: -0.80 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):