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ID: ALA1598744
Max Phase: Preclinical
Molecular Formula: C18H25N5S
Molecular Weight: 343.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCCNc1cc(C)nc2cc(-c3cccs3)nn12
Standard InChI: InChI=1S/C18H25N5S/c1-4-22(5-2)10-7-9-19-17-12-14(3)20-18-13-15(21-23(17)18)16-8-6-11-24-16/h6,8,11-13,19H,4-5,7,9-10H2,1-3H3
Standard InChI Key: VWWIRGYCRUALOU-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Geminin 128009 Activities
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Histone-lysine N-methyltransferase NSD2 803 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Trypsin 394 Activities
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CAAX prenyl protease 1 95 Activities
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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: 343.50 | Molecular Weight (Monoisotopic): 343.1831 | AlogP: 3.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 45.46 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.94 | CX LogP: 2.95 | CX LogD: 0.45 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -2.59 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):