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

ID: ALA5275663

Chembl Id: CHEMBL5275663

Max Phase: Preclinical

Molecular Formula: C44H72N6O6

Molecular Weight: 781.10

Names and Identifiers

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

Standard InChI:  InChI=1S/C44H72N6O6/c1-5-9-13-17-25-45-39(51)35-29-49(30-36(35)40(52)46-26-18-14-10-6-2)43(55)33-21-23-34(24-22-33)44(56)50-31-37(41(53)47-27-19-15-11-7-3)38(32-50)42(54)48-28-20-16-12-8-4/h21-24,35-38H,5-20,25-32H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-,38-/m1/s1

Standard InChI Key:  VEWWIMLUUYQHCV-SIMZDOAPSA-N

Alternative Forms

1. Parent:

   

   ALA5275663

   ---

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: 781.10

Molecular Weight (Monoisotopic): 780.5513

AlogP: 5.85

#Rotatable Bonds: 26

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: 5.41

CX LogD: 5.41

Aromatic Rings: 1

Heavy Atoms: 56

QED Weighted: 0.09

Np Likeness Score: -0.31

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