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ID: ALA3207423
Max Phase: Preclinical
Molecular Formula: C17H18N2O4
Molecular Weight: 314.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)c(C(C)C)cc1/N=C/c1cc([N+](=O)[O-])ccc1O
Standard InChI: InChI=1S/C17H18N2O4/c1-10(2)14-8-15(11(3)6-17(14)21)18-9-12-7-13(19(22)23)4-5-16(12)20/h4-10,20-21H,1-3H3/b18-9+
Standard InChI Key: ROSPJCSOKYZZKR-GIJQJNRQSA-N
Associated Targets(Human)
Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
Microtubule-associated protein tau 95507 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Vitamin D receptor 26531 Activities
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DNA polymerase iota 116820 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
CHO 4503 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Fructose-bisphosphate aldolase A 247 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Plasmodium falciparum 966862 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: 314.34 | Molecular Weight (Monoisotopic): 314.1267 | AlogP: 4.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.96 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.48 | CX Basic pKa: 2.26 | CX LogP: 4.94 | CX LogD: 3.98 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.50 | Np Likeness Score: -0.76 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):