ID: ALA5282447

Max Phase: Preclinical

Molecular Formula: C56H52F12N6O6

Molecular Weight: 1133.04

Representations

Canonical SMILES:  O=C(NCCc1ccc(C(F)(F)F)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc(C(F)(F)F)cc4)[C@H](C(=O)NCCc4ccc(C(F)(F)F)cc4)C3)cc2)C[C@H]1C(=O)NCCc1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C56H52F12N6O6/c57-53(58,59)39-13-1-33(2-14-39)21-25-69-47(75)43-29-73(30-44(43)48(76)70-26-22-34-3-15-40(16-4-34)54(60,61)62)51(79)37-9-11-38(12-10-37)52(80)74-31-45(49(77)71-27-23-35-5-17-41(18-6-35)55(63,64)65)46(32-74)50(78)72-28-24-36-7-19-42(20-8-36)56(66,67)68/h1-20,43-46H,21-32H2,(H,69,75)(H,70,76)(H,71,77)(H,72,78)/t43-,44-,45-,46-/m1/s1

Standard InChI Key:  LAGPJMXXKLOMIK-AXRJLGSNSA-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: 1133.04

Molecular Weight (Monoisotopic): 1132.3757

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