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ID: ALA1700194
Max Phase: Preclinical
Molecular Formula: C18H23N3O
Molecular Weight: 297.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCCn1cc(CNC2CCC(O)CC2)c2ccccc21
Standard InChI: InChI=1S/C18H23N3O/c19-10-3-11-21-13-14(17-4-1-2-5-18(17)21)12-20-15-6-8-16(22)9-7-15/h1-2,4-5,13,15-16,20,22H,3,6-9,11-12H2
Standard InChI Key: QUZBRNGJOLBUIK-UHFFFAOYSA-N
Associated Targets(Human)
TRHR Tclin Thyrotropin-releasing hormone receptor (318 Activities)
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 |
|---|
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: 297.40 | Molecular Weight (Monoisotopic): 297.1841 | AlogP: 2.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.98 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.68 | CX LogP: 2.04 | CX LogD: -0.20 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.89 | Np Likeness Score: -1.05 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):