ID: ALA5265804

Max Phase: Preclinical

Molecular Formula: C64H62N6O6

Molecular Weight: 1011.24

Representations

Canonical SMILES:  O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc5ccccc5c4)[C@H](C(=O)NCCc4ccc5ccccc5c4)C3)cc2)C[C@H]1C(=O)NCCc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C64H62N6O6/c71-59(65-32-28-43-10-2-1-3-11-43)55-39-69(40-56(55)60(72)66-33-29-44-18-21-47-12-4-7-15-52(47)36-44)63(75)50-24-26-51(27-25-50)64(76)70-41-57(61(73)67-34-30-45-19-22-48-13-5-8-16-53(48)37-45)58(42-70)62(74)68-35-31-46-20-23-49-14-6-9-17-54(49)38-46/h1-27,36-38,55-58H,28-35,39-42H2,(H,65,71)(H,66,72)(H,67,73)(H,68,74)/t55-,56-,57-,58-/m1/s1

Standard InChI Key:  WXGGDWQSQXLFNY-YBJJJAAASA-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: 1011.24

Molecular Weight (Monoisotopic): 1010.4731

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