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ID: ALA4787313
Max Phase: Preclinical
Molecular Formula: C35H43ClN4O8S
Molecular Weight: 679.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(OCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Cl-]
Standard InChI: InChI=1S/C35H42N4O8S.ClH/c1-42-34-25-19-39-10-8-23-17-29-30(47-21-46-29)18-24(23)27(39)16-22(25)6-7-28(34)45-15-14-44-13-12-43-11-9-36-32(40)5-3-2-4-31-33-26(20-48-31)37-35(41)38-33;/h6-7,16-19,26,31,33H,2-5,8-15,20-21H2,1H3,(H2-,36,37,38,40,41);1H/t26-,31-,33-;/m0./s1
Standard InChI Key: HQIAABYXCUQXQJ-FMPIMLGNSA-N
Associated Targets(Human)
Serine/threonine-protein phosphatase PGAM5, mitochondrial 2 Activities
Nicotinamide/nicotinic acid mononucleotide adenylyltransferase 1 2 Activities
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Uridine-cytidine kinase 2 58 Activities
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28S rRNA (cytosine-C(5))-methyltransferase 2 Activities
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Serine/threonine-protein kinase NEK7 1804 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 679.82 | Molecular Weight (Monoisotopic): 679.2796 | AlogP: 3.34 | #Rotatable Bonds: 16 |
| Polar Surface Area: 129.49 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.49 | CX Basic pKa: | CX LogP: -1.81 | CX LogD: -1.81 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.12 | Np Likeness Score: 0.23 |
References
| 1. Zeng Q,Deng H,Li Y,Fan T,Liu Y,Tang S,Wei W,Liu X,Guo X,Jiang J,Wang Y,Song D. (2021) Berberine Directly Targets the NEK7 Protein to Block the NEK7-NLRP3 Interaction and Exert Anti-inflammatory Activity., 64 (1.0): [PMID:33440945] [10.1021/acs.jmedchem.0c01743] |
Source
Source(1):