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ID: ALA3213283
Max Phase: Preclinical
Molecular Formula: C23H17N3O3
Molecular Weight: 383.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1ccc(O)c(O)c1)c1cc(-c2ccccc2)nc2ccccc12
Standard InChI: InChI=1S/C23H17N3O3/c27-21-11-10-15(12-22(21)28)14-24-26-23(29)18-13-20(16-6-2-1-3-7-16)25-19-9-5-4-8-17(18)19/h1-14,27-28H,(H,26,29)/b24-14+
Standard InChI Key: VRSXUCYVVZRAMO-ZVHZXABRSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 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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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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HEK293 82097 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Large T antigen 1457 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: 383.41 | Molecular Weight (Monoisotopic): 383.1270 | AlogP: 4.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.96 | CX Basic pKa: 2.11 | CX LogP: 4.55 | CX LogD: 4.54 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.28 | Np Likeness Score: -1.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):