ID: ALA5280156

Max Phase: Preclinical

Molecular Formula: C68H120N6O6

Molecular Weight: 1117.74

Representations

Canonical SMILES:  CCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCCCCCCCCCCC)[C@H](C(=O)NCCCCCCCCCCCC)C3)cc2)C[C@H]1C(=O)NCCCCCCCCCCCC

Standard InChI:  InChI=1S/C68H120N6O6/c1-5-9-13-17-21-25-29-33-37-41-49-69-63(75)59-53-73(54-60(59)64(76)70-50-42-38-34-30-26-22-18-14-10-6-2)67(79)57-45-47-58(48-46-57)68(80)74-55-61(65(77)71-51-43-39-35-31-27-23-19-15-11-7-3)62(56-74)66(78)72-52-44-40-36-32-28-24-20-16-12-8-4/h45-48,59-62H,5-44,49-56H2,1-4H3,(H,69,75)(H,70,76)(H,71,77)(H,72,78)/t59-,60-,61-,62-/m1/s1

Standard InChI Key:  XLBQQAGVRAHFBE-QSELHXSQSA-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: 1117.74

Molecular Weight (Monoisotopic): 1116.9269

AlogP:

#Rotatable Bonds:

Polar Surface Area:

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