ID: ALA5280491

Max Phase: Preclinical

Molecular Formula: C42H79N3O12S

Molecular Weight: 850.17

Representations

Canonical SMILES:  CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCOCCC(=O)O)OC(=O)CCCCCCCCCCC

Standard InChI:  InChI=1S/C42H79N3O12S/c1-3-5-7-9-11-13-15-17-19-21-39(49)56-32-35(57-40(50)22-20-18-16-14-12-10-8-6-4-2)33-58-34-36(43)41(51)45-37(31-46)42(52)44-24-26-54-28-30-55-29-27-53-25-23-38(47)48/h35-37,46H,3-34,43H2,1-2H3,(H,44,52)(H,45,51)(H,47,48)/t35-,36-,37+/m1/s1

Standard InChI Key:  CXYCONLVFURIDS-RQOYOAKWSA-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: 850.17

Molecular Weight (Monoisotopic): 849.5384

AlogP: 5.46

#Rotatable Bonds: 43

Polar Surface Area: 222.04

Molecular Species: ACID

HBA: 13

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 4.19

CX Basic pKa: 7.76

CX LogP: 3.71

CX LogD: 3.57

Aromatic Rings: 0

Heavy Atoms: 58

QED Weighted: 0.04

Np Likeness Score: 0.16

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