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ID: ALA3208641
Max Phase: Preclinical
Molecular Formula: C19H19N5O2
Molecular Weight: 349.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c2C)cc1
Standard InChI: InChI=1S/C19H19N5O2/c1-13-4-6-17(7-5-13)23-14(2)10-16(15(23)3)11-21-22-19-9-8-18(12-20-19)24(25)26/h4-12H,1-3H3,(H,20,22)/b21-11+
Standard InChI Key: PGAJZCMWOLHAGZ-SRZZPIQSSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Geminin 128009 Activities
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Trace amine-associated receptor 1 1397 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Eukaryotic translation initiation factor 4E 654 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: 349.39 | Molecular Weight (Monoisotopic): 349.1539 | AlogP: 4.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.35 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.63 | CX Basic pKa: 4.32 | CX LogP: 4.99 | CX LogD: 4.99 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: -2.38 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):