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ID: ALA1533399
Max Phase: Preclinical
Molecular Formula: C25H25N5O3
Molecular Weight: 443.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccnc1CN1CCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)CC1
Standard InChI: InChI=1S/C25H25N5O3/c1-18-4-2-8-27-24(18)16-29-10-12-30(13-11-29)25(31)23-15-21(33-28-23)17-32-20-6-7-22-19(14-20)5-3-9-26-22/h2-9,14-15H,10-13,16-17H2,1H3
Standard InChI Key: DWCDGSFEAMUCGK-UHFFFAOYSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
Microtubule-associated protein tau 95507 Activities
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Nuclear factor erythroid 2-related factor 2 95332 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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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Plasmodium falciparum 966862 Activities
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INS1 2867 Activities
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Protein Wnt-3a 429 Activities
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Zinc finger protein GLI1 501 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: 443.51 | Molecular Weight (Monoisotopic): 443.1957 | AlogP: 3.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.59 | 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: 6.07 | CX LogP: 2.61 | CX LogD: 2.60 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -1.81 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):