ID: ALA5282528

Max Phase: Preclinical

Molecular Formula: C40H79N2O12PS

Molecular Weight: 843.12

Representations

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

Standard InChI:  InChI=1S/C40H79N2O12PS/c1-3-5-7-9-11-13-15-17-19-21-38(43)53-33-36(54-39(44)22-20-18-16-14-12-10-8-6-4-2)34-56-35-37(41)40(45)42-23-24-49-25-26-50-27-28-51-29-30-52-31-32-55(46,47)48/h36-37H,3-35,41H2,1-2H3,(H,42,45)(H2,46,47,48)/t36-,37-/m1/s1

Standard InChI Key:  RCNOGPJKWGDNSC-FZNHDDJXSA-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: 843.12

Molecular Weight (Monoisotopic): 842.5091

AlogP: 6.70

#Rotatable Bonds: 43

Polar Surface Area: 202.17

Molecular Species: ACID

HBA: 12

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.77

CX Basic pKa: 8.31

CX LogP: 4.34

CX LogD: 4.21

Aromatic Rings: 0

Heavy Atoms: 56

QED Weighted: 0.03

Np Likeness Score: 0.13

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