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ID: ALA4089402
Max Phase: Preclinical
Molecular Formula: C24H32BN3O4
Molecular Weight: 437.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2ccccc2C1)B(O)O
Standard InChI: InChI=1S/C24H32BN3O4/c1-17(2)14-22(25(31)32)27-23(29)21(15-18-8-4-3-5-9-18)26-24(30)28-13-12-19-10-6-7-11-20(19)16-28/h3-11,17,21-22,31-32H,12-16H2,1-2H3,(H,26,30)(H,27,29)/t21-,22-/m0/s1
Standard InChI Key: XAITXWKIZVTOCT-VXKWHMMOSA-N
Associated Targets(Human)
BEL-7404 tumor cell line 165 Activities
Proteasome Macropain subunit MB1 2451 Activities
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HepG2 196354 Activities
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MGC-803 6426 Activities
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A549 127892 Activities
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HCT-116 91556 Activities
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HL-60 67320 Activities
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MKN-45 2102 Activities
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SK-OV-3 52876 Activities
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MDA-MB-231 73002 Activities
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SW1990 722 Activities
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Proteasome Macropain subunit 1025 Activities
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Proteasome component C5 935 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Mus musculus 284745 Activities
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Plasma 10718 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: 437.35 | Molecular Weight (Monoisotopic): 437.2486 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Han LQ, Yuan X, Wu XY, Li RD, Xu B, Cheng Q, Liu ZM, Zhou TY, An HY, Wang X, Cheng TM, Ge ZM, Cui JR, Li RT.. (2017) Urea-containing peptide boronic acids as potent proteasome inhibitors., 125 [PMID:27769033] [10.1016/j.ejmech.2016.10.023] |
Source
Source(1):