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ID: ALA3197889
Max Phase: Preclinical
Molecular Formula: C13H13N5O
Molecular Weight: 255.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1ccccn1)c1cc(C2CC2)[nH]n1
Standard InChI: InChI=1S/C13H13N5O/c19-13(12-7-11(16-17-12)9-4-5-9)18-15-8-10-3-1-2-6-14-10/h1-3,6-9H,4-5H2,(H,16,17)(H,18,19)/b15-8+
Standard InChI Key: XDRKYEOHGVUZQQ-OVCLIPMQSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
microRNA 21 (64692 Activities)
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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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Rorc 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 255.28 | Molecular Weight (Monoisotopic): 255.1120 | AlogP: 1.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.11 | CX Basic pKa: 3.05 | CX LogP: 1.73 | CX LogD: 1.73 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.64 | Np Likeness Score: -2.31 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):