ID: ALA5267139

Max Phase: Preclinical

Molecular Formula: C38H79N2O9PS

Molecular Weight: 771.10

Representations

Canonical SMILES:  CCCCCCCCCCCCOC[C@H](CSC[C@@H](N)C(=O)NCCOCCOCCOCCP(=O)(O)O)OCCCCCCCCCCCC

Standard InChI:  InChI=1S/C38H79N2O9PS/c1-3-5-7-9-11-13-15-17-19-21-24-48-33-36(49-25-22-20-18-16-14-12-10-8-6-4-2)34-51-35-37(39)38(41)40-23-26-45-27-28-46-29-30-47-31-32-50(42,43)44/h36-37H,3-35,39H2,1-2H3,(H,40,41)(H2,42,43,44)/t36-,37-/m1/s1

Standard InChI Key:  GCYMTCXZDCOGSU-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: 771.10

Molecular Weight (Monoisotopic): 770.5244

AlogP: 7.63

#Rotatable Bonds: 42

Polar Surface Area: 158.80

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.77

CX Basic pKa: 8.31

CX LogP: 5.17

CX LogD: 5.04

Aromatic Rings: 0

Heavy Atoms: 51

QED Weighted: 0.04

Np Likeness Score: -0.01

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