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ID: ALA1565120
Max Phase: Preclinical
Molecular Formula: C26H30N6O2
Molecular Weight: 458.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCCC(C)C3)c(O)nc2c1
Standard InChI: InChI=1S/C26H30N6O2/c1-18-7-6-13-31(17-18)24(22-15-20-10-11-21(34-2)16-23(20)27-26(22)33)25-28-29-30-32(25)14-12-19-8-4-3-5-9-19/h3-5,8-11,15-16,18,24H,6-7,12-14,17H2,1-2H3,(H,27,33)
Standard InChI Key: BEWOHCJRIIRPBQ-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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Cellular tumor antigen p53 48468 Activities
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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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Importin subunit beta-1/Snurportin-1 25097 Activities
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DNA polymerase iota 116820 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Ferritin light chain 43324 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Plasmodium falciparum 966862 Activities
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Voltage-gated potassium channel subunit Kv7.2 268 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: 458.57 | Molecular Weight (Monoisotopic): 458.2430 | AlogP: 4.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 89.19 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.58 | CX Basic pKa: 7.01 | CX LogP: 4.82 | CX LogD: 4.67 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -1.52 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):