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ID: ALA1360994
Max Phase: Preclinical
Molecular Formula: C23H18ClN3O4
Molecular Weight: 435.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
Standard InChI: InChI=1S/C23H18ClN3O4/c1-31-18-10-7-16(8-11-18)21-14-20(15-5-3-2-4-6-15)25-26(21)23(28)17-9-12-19(24)22(13-17)27(29)30/h2-13,21H,14H2,1H3
Standard InChI Key: ZORVKOINJWFODK-UHFFFAOYSA-N
Associated Targets(Human)
Survival motor neuron protein 34246 Activities
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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HEK293 82097 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Trypsin 394 Activities
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CAAX prenyl protease 2 349 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: 435.87 | Molecular Weight (Monoisotopic): 435.0986 | AlogP: 5.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.30 | CX LogP: 5.14 | CX LogD: 5.14 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -1.61 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):