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ID: ALA1717082
Max Phase: Preclinical
Molecular Formula: C28H32N6O2
Molecular Weight: 484.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(CN2CCN(C(=O)Cn3cnc4c(OCc5ccccc5)ncnc43)CC2)c(C)c1
Standard InChI: InChI=1S/C28H32N6O2/c1-20-13-21(2)24(22(3)14-20)15-32-9-11-33(12-10-32)25(35)16-34-19-31-26-27(34)29-18-30-28(26)36-17-23-7-5-4-6-8-23/h4-8,13-14,18-19H,9-12,15-17H2,1-3H3
Standard InChI Key: OHXYGRXPONZZPF-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor erythroid 2-related factor 2 95332 Activities
ATPase family AAA domain-containing protein 5 122566 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Galanin receptor 3 273 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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COUP transcription factor 2 234 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
INS1 2867 Activities
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Alpha trans-inducing protein (VP16) 945 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: 484.60 | Molecular Weight (Monoisotopic): 484.2587 | AlogP: 3.67 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.37 | CX LogP: 4.32 | CX LogD: 4.03 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: -1.31 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):