ID: ALA5272215

Max Phase: Preclinical

Molecular Formula: C84H149N13O14S

Molecular Weight: 1597.26

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

Standard InChI:  InChI=1S/C84H149N13O14S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-49-73(99)92-71(63-112-62-66(111-76(103)51-42-39-36-33-30-27-24-21-18-15-12-9-6-3)61-110-75(102)50-41-38-35-32-29-26-23-20-17-14-11-8-5-2)80(107)94-68(47-44-57-91-84(88)89)82(109)97-58-45-48-72(97)81(108)96-70(60-74(100)101)79(106)93-67(46-43-56-90-83(86)87)78(105)95-69(77(85)104)59-64-52-54-65(98)55-53-64/h52-55,66-72,98H,4-51,56-63H2,1-3H3,(H2,85,104)(H,92,99)(H,93,106)(H,94,107)(H,95,105)(H,96,108)(H,100,101)(H4,86,87,90)(H4,88,89,91)/t66?,67-,68-,69-,70-,71-,72-/m0/s1

Standard InChI Key:  IFMFAVGIXFHDEH-GFPBKZJXSA-N

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

Properties

Molecular Weight: 1597.26

Molecular Weight (Monoisotopic): 1596.1068

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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