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ID: ALA3190567
Max Phase: Preclinical
Molecular Formula: C18H21ClN4OS
Molecular Weight: 376.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1cccs1
Standard InChI: InChI=1S/C18H21ClN4OS/c19-17-6-2-1-4-15(17)13-22-7-9-23(10-8-22)14-18(24)21-20-12-16-5-3-11-25-16/h1-6,11-12H,7-10,13-14H2,(H,21,24)/b20-12+
Standard InChI Key: NBLWXTWMIFLPCA-UDWIEESQSA-N
Associated Targets(Human)
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
HEK293 82097 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 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: 376.91 | Molecular Weight (Monoisotopic): 376.1125 | AlogP: 2.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 47.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.67 | CX Basic pKa: 6.31 | CX LogP: 3.09 | CX LogD: 3.06 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -2.74 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):