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ID: ALA1988457
Max Phase: Preclinical
Molecular Formula: C24H18N4O5
Molecular Weight: 442.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=N/NC(=O)c2ccc3ccccc3c2)ccc1Oc1ccc([N+](=O)[O-])cn1
Standard InChI: InChI=1S/C24H18N4O5/c1-32-22-12-16(6-10-21(22)33-23-11-9-20(15-25-23)28(30)31)14-26-27-24(29)19-8-7-17-4-2-3-5-18(17)13-19/h2-15H,1H3,(H,27,29)/b26-14+
Standard InChI Key: YXLUSRLFRMLITL-VULFUBBASA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Regulator of G-protein signaling 12 93 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 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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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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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Transcriptional regulator ERG 5589 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 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: 442.43 | Molecular Weight (Monoisotopic): 442.1277 | AlogP: 4.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 115.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.67 | CX Basic pKa: 1.17 | CX LogP: 4.61 | CX LogD: 4.61 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.25 | Np Likeness Score: -1.64 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):