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

ID: ALA5270695

Chembl Id: CHEMBL5270695

Max Phase: Preclinical

Molecular Formula: C36H56N6O6

Molecular Weight: 668.88

Names and Identifiers

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

Standard InChI:  InChI=1S/C36H56N6O6/c1-5-9-17-37-31(43)27-21-41(22-28(27)32(44)38-18-10-6-2)35(47)25-13-15-26(16-14-25)36(48)42-23-29(33(45)39-19-11-7-3)30(24-42)34(46)40-20-12-8-4/h13-16,27-30H,5-12,17-24H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/t27-,28-,29-,30-/m1/s1

Standard InChI Key:  ZGFUGCLQVQZXDA-SKKKGAJSSA-N

Alternative Forms

1. Parent:

   

   ALA5270695

   ---

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: 668.88

Molecular Weight (Monoisotopic): 668.4261

AlogP: 2.73

#Rotatable Bonds: 18

Polar Surface Area: 157.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.18

Np Likeness Score: -0.43

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