ID: ALA5281226
Chembl Id: CHEMBL5281226
Max Phase: Preclinical
Molecular Formula: C55H64N6O6
Molecular Weight: 905.15
Associated Items:
Canonical SMILES: CCCCCCCCNC(=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/C55H64N6O6/c1-2-3-4-5-6-16-27-56-50(62)43-31-60(32-44(43)51(63)57-47-28-40(47)35-17-10-7-11-18-35)54(66)38-23-25-39(26-24-38)55(67)61-33-45(52(64)58-48-29-41(48)36-19-12-8-13-20-36)46(34-61)53(65)59-49-30-42(49)37-21-14-9-15-22-37/h7-15,17-26,40-49H,2-6,16,27-34H2,1H3,(H,56,62)(H,57,63)(H,58,64)(H,59,65)/t40-,41-,42+,43-,44-,45-,46-,47+,48+,49-/m1/s1
Standard InChI Key: ZKSMPIMHIMQEPW-MPVNJZBCSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 905.15 | Molecular Weight (Monoisotopic): 904.4887 | AlogP: 6.56 | #Rotatable Bonds: 19 |
| 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: 5.56 | CX LogD: 5.56 |
| Aromatic Rings: 4 | Heavy Atoms: 67 | QED Weighted: 0.08 | Np Likeness Score: -0.38 |
| 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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