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ID: ALA1565526
Max Phase: Preclinical
Molecular Formula: C20H17N5O2
Molecular Weight: 359.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(C)nc(Nc3nc(O)cc(-c4ccccc4)n3)nc2c1
Standard InChI: InChI=1S/C20H17N5O2/c1-12-15-9-8-14(27-2)10-17(15)23-19(21-12)25-20-22-16(11-18(26)24-20)13-6-4-3-5-7-13/h3-11H,1-2H3,(H2,21,22,23,24,25,26)
Standard InChI Key: NVMIBYLXLVBCEV-UHFFFAOYSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
Ras-related protein Rab-9A 22488 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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BJ 6930 Activities
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Microtubule-associated protein tau 95507 Activities
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Niemann-Pick C1 protein 18985 Activities
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Microphthalmia-associated transcription factor 3197 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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HEK293 82097 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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A-375 9258 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Mothers against decapentaplegic homolog 3 68039 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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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Paired box protein Pax-8 1910 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Streptokinase A 5805 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: 359.39 | Molecular Weight (Monoisotopic): 359.1382 | AlogP: 3.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.05 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.46 | CX Basic pKa: 0.74 | CX LogP: 4.60 | CX LogD: 3.69 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: -1.15 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):