Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5267649
Max Phase: Preclinical
Molecular Formula: C59H72N6O6
Molecular Weight: 961.26
Associated Items:
ID: ALA5267649
Max Phase: Preclinical
Molecular Formula: C59H72N6O6
Molecular Weight: 961.26
Associated Items:
Canonical SMILES: CCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
Standard InChI: InChI=1S/C59H72N6O6/c1-2-3-4-5-6-7-8-9-10-20-31-60-54(66)47-35-64(36-48(47)55(67)61-51-32-44(51)39-21-14-11-15-22-39)58(70)42-27-29-43(30-28-42)59(71)65-37-49(56(68)62-52-33-45(52)40-23-16-12-17-24-40)50(38-65)57(69)63-53-34-46(53)41-25-18-13-19-26-41/h11-19,21-30,44-53H,2-10,20,31-38H2,1H3,(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t44-,45-,46+,47-,48-,49-,50-,51+,52+,53-/m1/s1
Standard InChI Key: NVVAHCDYBZXBLB-KKFUNUIHSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 961.26 | Molecular Weight (Monoisotopic): 960.5513 | AlogP: 8.12 | #Rotatable Bonds: 23 |
Polar Surface Area: 157.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
#RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.34 | CX LogD: 7.34 |
Aromatic Rings: 4 | Heavy Atoms: 71 | QED Weighted: 0.06 | Np Likeness Score: -0.36 |
1. Kaur A, Kaushik D, Piplani S, Mehta SK, Petrovsky N, Salunke DB.. (2021) TLR2 Agonistic Small Molecules: Detailed Structure-Activity Relationship, Applications, and Future Prospects., 64 (1.0): [PMID:33346636] [10.1021/acs.jmedchem.0c01627] |
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