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ID: ALA1472418
Max Phase: Preclinical
Molecular Formula: C18H12N4O2
Molecular Weight: 316.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nnc(-c2ccncc2)o1)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C18H12N4O2/c23-16(15-6-5-12-3-1-2-4-14(12)11-15)20-18-22-21-17(24-18)13-7-9-19-10-8-13/h1-11H,(H,20,22,23)
Standard InChI Key: ZXZRLLLGMUSORB-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Geminin 128009 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Muscleblind-like protein 1 34431 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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Nonstructural protein 1 33327 Activities
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Streptokinase A 5805 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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Plasmodium falciparum 966862 Activities
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Serine/threonine-protein phosphatase 383 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
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Mechanisms of Action
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Properties
| Molecular Weight: 316.32 | Molecular Weight (Monoisotopic): 316.0960 | AlogP: 3.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.67 | CX Basic pKa: 2.46 | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -1.64 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):