ID: ALA5280705

Max Phase: Preclinical

Molecular Formula: C76H136N6O6

Molecular Weight: 1229.96

Representations

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

Standard InChI:  InChI=1S/C76H136N6O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-57-77-71(83)67-61-81(62-68(67)72(84)78-58-50-46-42-38-34-30-26-22-18-14-10-6-2)75(87)65-53-55-66(56-54-65)76(88)82-63-69(73(85)79-59-51-47-43-39-35-31-27-23-19-15-11-7-3)70(64-82)74(86)80-60-52-48-44-40-36-32-28-24-20-16-12-8-4/h53-56,67-70H,5-52,57-64H2,1-4H3,(H,77,83)(H,78,84)(H,79,85)(H,80,86)/t67-,68-,69-,70-/m1/s1

Standard InChI Key:  LLGXSAHAOVUTIR-VGUKHLMCSA-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: 1229.96

Molecular Weight (Monoisotopic): 1229.0521

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