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ID: ALA4784456
Max Phase: Preclinical
Molecular Formula: C36H47ClN4O8S
Molecular Weight: 695.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)c3c[n+]1CC2.[Cl-]
Standard InChI: InChI=1S/C36H46N4O8S.ClH/c1-43-29-9-8-23-18-28-25-20-31(45-3)30(44-2)19-24(25)10-12-40(28)21-26(23)35(29)48-17-16-47-15-14-46-13-11-37-33(41)7-5-4-6-32-34-27(22-49-32)38-36(42)39-34;/h8-9,18-21,27,32,34H,4-7,10-17,22H2,1-3H3,(H2-,37,38,39,41,42);1H/t27-,32-,34-;/m0./s1
Standard InChI Key: GFPPRYNRQDXPQX-RDAOCANRSA-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: 695.86 | Molecular Weight (Monoisotopic): 695.3109 | AlogP: 3.63 | #Rotatable Bonds: 18 |
| 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: -1.75 | CX LogD: -1.75 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.10 | Np Likeness Score: 0.16 |
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):