ID: ALA5267649

Max Phase: Preclinical

Molecular Formula: C59H72N6O6

Molecular Weight: 961.26

Associated Items:

Representations

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

Associated Targets(Human)

Toll-like receptor 1/2 401 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 961.26Molecular Weight (Monoisotopic): 960.5513AlogP: 8.12#Rotatable Bonds: 23
Polar Surface Area: 157.02Molecular Species: NEUTRALHBA: 6HBD: 4
#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 4#RO5 Violations (Lipinski): 3
CX Acidic pKa: CX Basic pKa: CX LogP: 7.34CX LogD: 7.34
Aromatic Rings: 4Heavy Atoms: 71QED Weighted: 0.06Np Likeness Score: -0.36

References

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]

Source