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ID: ALA1390971
Max Phase: Preclinical
Molecular Formula: C18H16N4O2
Molecular Weight: 320.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)c(C)c1N1C(=O)c2cccc3c(N)ccc(c23)C1=O
Standard InChI: InChI=1S/C18H16N4O2/c1-9-16(10(2)21(3)20-9)22-17(23)12-6-4-5-11-14(19)8-7-13(15(11)12)18(22)24/h4-8H,19H2,1-3H3
Standard InChI Key: OJJIQVMOZAXPHT-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Prelamin-A/C 36751 Activities
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Regulator of G-protein signaling 12 93 Activities
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ATP-dependent DNA helicase Q1 5575 Activities
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Huntingtin 19182 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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microRNA 21 64692 Activities
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Microtubule-associated protein tau 95507 Activities
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HeLa 62764 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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Eyes absent homolog 2 5884 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Transcriptional regulator ERG 5589 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Salmon testes DNA 254 Activities
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ORF 73 309 Activities
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UDP-galactopyranose mutase 153 Activities
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Plasmodium falciparum 966862 Activities
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Beta Lactamase 819 Activities
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Beta-lactamase 551 Activities
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Beta-lactamase 217 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: 320.35 | Molecular Weight (Monoisotopic): 320.1273 | AlogP: 2.57 | #Rotatable Bonds: 1 |
| Polar Surface Area: 81.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.89 | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.55 | Np Likeness Score: -1.00 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):