(3S,4S)-N3-hexadecyl-N4-((1S,2R)-2-phenylcyclopropyl)-1-(4-((3S,4S)-3-((1R,2S)-2-phenylcyclopropylcarbamoyl)-4-((1S,2R)-2-phenylcyclopropylcarbamoyl)pyrrolidine-1-carbonyl)benzoyl)pyrrolidine-3,4-dicarboxamide

ID: ALA5283414

Chembl Id: CHEMBL5283414

Max Phase: Preclinical

Molecular Formula: C63H80N6O6

Molecular Weight: 1017.37

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCNC(=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/C63H80N6O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-35-64-58(70)51-39-68(40-52(51)59(71)65-55-36-48(55)43-25-18-15-19-26-43)62(74)46-31-33-47(34-32-46)63(75)69-41-53(60(72)66-56-37-49(56)44-27-20-16-21-28-44)54(42-69)61(73)67-57-38-50(57)45-29-22-17-23-30-45/h15-23,25-34,48-57H,2-14,24,35-42H2,1H3,(H,64,70)(H,65,71)(H,66,72)(H,67,73)/t48-,49-,50+,51-,52-,53-,54-,55+,56+,57-/m1/s1

Standard InChI Key:  RVOIMCKZDXTQOS-NFEJGNADSA-N

Alternative Forms

1. Parent:

   

   ALA5283414

   ---

Molecule Features

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

Calculated Properties

Molecular Weight: 1017.37

Molecular Weight (Monoisotopic): 1016.6139

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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

Source(1):

• Scientific Literature