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ID: ALA4276817
Max Phase: Preclinical
Molecular Formula: C34H32N2O2
Molecular Weight: 500.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(-c2ccc(-c3ccccc3)cc2)c2ccc(N3CCC(NCCc4ccccc4)CC3)cc2o1
Standard InChI: InChI=1S/C34H32N2O2/c37-34-24-32(28-13-11-27(12-14-28)26-9-5-2-6-10-26)31-16-15-30(23-33(31)38-34)36-21-18-29(19-22-36)35-20-17-25-7-3-1-4-8-25/h1-16,23-24,29,35H,17-22H2
Standard InChI Key: ARVJRJTZYNNVEP-UHFFFAOYSA-N
Associated Targets(Human)
L02 4864 Activities
HUVEC 11049 Activities
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HEK-293T 167025 Activities
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SK-OV-3 52876 Activities
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BXPC-3 2997 Activities
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HCT-116 91556 Activities
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K562 73714 Activities
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AGS 1999 Activities
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A549 127892 Activities
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NEDD8 activating enzyme 447 Activities
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SUMO-activating enzyme 861 Activities
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Ubiquitin-like modifier-activating enzyme 6 5 Activities
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cAMP-dependent protein kinase alpha-catalytic subunit 3475 Activities
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Protein kinase C alpha 5923 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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Cyclin-dependent kinase 1 3927 Activities
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Cyclin-dependent kinase 2/cyclin E1 1877 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 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: 500.64 | Molecular Weight (Monoisotopic): 500.2464 | AlogP: 6.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 45.48 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.16 | CX LogP: 6.63 | CX LogD: 3.99 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.25 | Np Likeness Score: -0.49 |
References
| 1. Lu P, Guo Y, Zhu L, Xia Y, Zhong Y, Wang Y.. (2018) A novel NAE/UAE dual inhibitor LP0040 blocks neddylation and ubiquitination leading to growth inhibition and apoptosis of cancer cells., 154 [PMID:29843100] [10.1016/j.ejmech.2018.05.027] |
Source
Source(1):