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ID: ALA1435056
Max Phase: Preclinical
Molecular Formula: C20H15N3O
Molecular Weight: 313.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2
Standard InChI: InChI=1S/C20H15N3O/c21-12-6-2-1-3-7-15-10-11-19-16(13-15)14-24-20-17-8-4-5-9-18(17)22-23(19)20/h4-5,8-11,13H,1-2,6,14H2
Standard InChI Key: ZDKLPRPRLAMCPI-UHFFFAOYSA-N
Associated Targets(Human)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
Hsf1 Heat shock factor protein 1 (5445 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (162 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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vpr Aberrant vpr protein (14595 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: 313.36 | Molecular Weight (Monoisotopic): 313.1215 | AlogP: 3.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.94 | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -0.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):