| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5076507
Max Phase: Preclinical
Molecular Formula: C44H71N3O10
Molecular Weight: 802.06
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc1OC
Standard InChI: InChI=1S/C44H71N3O10/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-41(51)57-36-28-25-34(31-37(36)54-6)26-29-38(48)45-32-39(49)47-42(33(4)5)43(52)46-35(44(53)56-9-3)27-30-40(50)55-8-2/h25-26,28-29,31,33,35,42H,7-24,27,30,32H2,1-6H3,(H,45,48)(H,46,52)(H,47,49)/b29-26+/t35-,42+/m1/s1
Standard InChI Key: PXAGCXFULMQZMW-HVBNMLRDSA-N
Associated Targets(Human)
MEC1 72 Activities
K562 73714 Activities
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Nucleotide-binding oligomerization domain-containing protein 2 1613 Activities
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Nucleotide-binding oligomerization domain-containing protein 1 1322 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 802.06 | Molecular Weight (Monoisotopic): 801.5139 | AlogP: 7.52 | #Rotatable Bonds: 32 |
| Polar Surface Area: 175.43 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.79 | CX Basic pKa: | CX LogP: 8.32 | CX LogD: 8.32 |
| Aromatic Rings: 1 | Heavy Atoms: 57 | QED Weighted: 0.03 | Np Likeness Score: -0.11 |
References
| 1. Guzelj S, Nabergoj S, Gobec M, Pajk S, Klančič V, Slütter B, Frkanec R, Štimac A, Šket P, Plavec J, Mlinarič-Raščan I, Jakopin Ž.. (2021) Structural Fine-Tuning of Desmuramylpeptide NOD2 Agonists Defines Their In Vivo Adjuvant Activity., 64 (11.0): [PMID:34043358] [10.1021/acs.jmedchem.1c00644] |
Source
Source(1):