ID: ALA5265980

Max Phase: Preclinical

Molecular Formula: C37H71F2N2O10PS

Molecular Weight: 805.02

Representations

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

Standard InChI:  InChI=1S/C37H71F2N2O10PS/c1-3-5-7-9-11-13-15-17-19-21-34(42)50-29-32(51-35(43)22-20-18-16-14-12-10-8-6-4-2)30-53-31-33(40)36(44)41-24-26-49-28-27-48-25-23-37(38,39)52(45,46)47/h32-33H,3-31,40H2,1-2H3,(H,41,44)(H2,45,46,47)/t32-,33-/m1/s1

Standard InChI Key:  DYLMLLXHZZFHMM-CZNDPXEESA-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: 805.02

Molecular Weight (Monoisotopic): 804.4535

AlogP: 7.65

#Rotatable Bonds: 38

Polar Surface Area: 183.71

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.58

CX Basic pKa: 8.12

CX LogP: 5.48

CX LogD: 4.99

Aromatic Rings: 0

Heavy Atoms: 53

QED Weighted: 0.03

Np Likeness Score: 0.08

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