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ID: ALA1990259
Max Phase: Preclinical
Molecular Formula: C22H20N6O2
Molecular Weight: 400.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)N/N=C/c2ccc(O)cc2)[nH]n1
Standard InChI: InChI=1S/C22H20N6O2/c1-14-21(15(2)28(27-14)17-6-4-3-5-7-17)19-12-20(25-24-19)22(30)26-23-13-16-8-10-18(29)11-9-16/h3-13,29H,1-2H3,(H,24,25)(H,26,30)/b23-13+
Standard InChI Key: AGLGFXQYOKXBLY-YDZHTSKRSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
DNA polymerase beta 23632 Activities
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FAD-linked sulfhydryl oxidase ALR 1466 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Rap guanine nucleotide exchange factor 3 15528 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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Luciferin 4-monooxygenase 66902 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: 400.44 | Molecular Weight (Monoisotopic): 400.1648 | AlogP: 3.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.08 | CX Basic pKa: 2.52 | CX LogP: 3.33 | CX LogD: 3.32 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -1.87 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):