ID: ALA5282681

Max Phase: Preclinical

Molecular Formula: C37H71N2O9PS

Molecular Weight: 751.02

Representations

Canonical SMILES:  CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NC1(COCCCP(=O)(O)O)CC1)OC(=O)CCCCCCCCCCC

Standard InChI:  InChI=1S/C37H71N2O9PS/c1-3-5-7-9-11-13-15-17-19-22-34(40)47-28-32(48-35(41)23-20-18-16-14-12-10-8-6-4-2)29-50-30-33(38)36(42)39-37(24-25-37)31-46-26-21-27-49(43,44)45/h32-33H,3-31,38H2,1-2H3,(H,39,42)(H2,43,44,45)/t32-,33-/m1/s1

Standard InChI Key:  MOJCWSMGIRIAQB-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: 751.02

Molecular Weight (Monoisotopic): 750.4618

AlogP: 7.58

#Rotatable Bonds: 35

Polar Surface Area: 174.48

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.81

CX Basic pKa: 7.86

CX LogP: 5.09

CX LogD: 4.96

Aromatic Rings: 0

Heavy Atoms: 50

QED Weighted: 0.03

Np Likeness Score: 0.44

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