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ID: ALA1402410
Max Phase: Preclinical
Molecular Formula: C19H18N4O2
Molecular Weight: 334.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=Cc1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O
Standard InChI: InChI=1S/C19H18N4O2/c24-14-16-18(20-17-8-4-5-9-23(17)19(16)25)22-12-10-21(11-13-22)15-6-2-1-3-7-15/h1-9,14H,10-13H2
Standard InChI Key: VDONZZNIGLJOJG-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Microtubule-associated protein tau 95507 Activities
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H4 3266 Activities
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DNA polymerase beta 23632 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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FAD-linked sulfhydryl oxidase ALR 1466 Activities
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HepG2 196354 Activities
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TAR DNA-binding protein 43 40113 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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Plasmodium falciparum 966862 Activities
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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
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Properties
| Molecular Weight: 334.38 | Molecular Weight (Monoisotopic): 334.1430 | AlogP: 1.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.43 | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -1.58 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):