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ID: ALA1393861
Max Phase: Preclinical
Molecular Formula: C26H32N4O4
Molecular Weight: 464.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCCN(Cc1cc2cc3c(cc2nc1O)OCCO3)C(=O)Nc1ccccc1
Standard InChI: InChI=1S/C26H32N4O4/c1-3-29(4-2)11-8-12-30(26(32)27-21-9-6-5-7-10-21)18-20-15-19-16-23-24(34-14-13-33-23)17-22(19)28-25(20)31/h5-7,9-10,15-17H,3-4,8,11-14,18H2,1-2H3,(H,27,32)(H,28,31)
Standard InChI Key: CVFQTODNXGGXKJ-UHFFFAOYSA-N
Associated Targets(Human)
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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Microtubule-associated protein tau 95507 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Beta-glucocerebrosidase 14647 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Histone-lysine N-methyltransferase NSD2 803 Activities
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Associated Targets(non-human)
Ephrin type-A receptor 4 273 Activities
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Inositol monophosphatase 1 16203 Activities
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Plasmodium falciparum 966862 Activities
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T-complex protein 1 subunit beta 5007 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 464.57 | Molecular Weight (Monoisotopic): 464.2424 | AlogP: 4.48 | #Rotatable Bonds: 9 |
| Polar Surface Area: 87.16 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.49 | CX Basic pKa: 9.83 | CX LogP: 3.65 | CX LogD: 1.40 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.49 | Np Likeness Score: -1.44 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):