(3S,3'S,4S,4'S)-1,1'-terephthaloylbis(N3,N4-dioctylpyrrolidine-3,4-dicarboxamide)

ID: ALA5285504

Chembl Id: CHEMBL5285504

Max Phase: Preclinical

Molecular Formula: C52H88N6O6

Molecular Weight: 893.31

Names and Identifiers

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

Standard InChI:  InChI=1S/C52H88N6O6/c1-5-9-13-17-21-25-33-53-47(59)43-37-57(38-44(43)48(60)54-34-26-22-18-14-10-6-2)51(63)41-29-31-42(32-30-41)52(64)58-39-45(49(61)55-35-27-23-19-15-11-7-3)46(40-58)50(62)56-36-28-24-20-16-12-8-4/h29-32,43-46H,5-28,33-40H2,1-4H3,(H,53,59)(H,54,60)(H,55,61)(H,56,62)/t43-,44-,45-,46-/m1/s1

Standard InChI Key:  JOLYWWJPWHBNHY-AXRJLGSNSA-N

Alternative Forms

1. Parent:

   

   ALA5285504

   ---

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

Calculated Properties

Molecular Weight: 893.31

Molecular Weight (Monoisotopic): 892.6765

AlogP: 8.97

#Rotatable Bonds: 34

Polar Surface Area: 157.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.97

CX LogD: 8.97

Aromatic Rings: 1

Heavy Atoms: 64

QED Weighted: 0.05

Np Likeness Score: -0.27

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