ID: ALA5266345

Max Phase: Preclinical

Molecular Formula: C36H71N2O9PS

Molecular Weight: 739.01

Representations

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

Standard InChI:  InChI=1S/C36H71N2O9PS/c1-4-6-8-10-12-14-16-18-20-23-34(39)46-28-32(47-35(40)24-21-19-17-15-13-11-9-7-5-2)29-49-30-33(37)36(41)38-31(3)27-45-25-22-26-48(42,43)44/h31-33H,4-30,37H2,1-3H3,(H,38,41)(H2,42,43,44)/t31-,32-,33-/m1/s1

Standard InChI Key:  XGHNQAABBDWBQV-WRVRXEDSSA-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: 739.01

Molecular Weight (Monoisotopic): 738.4618

AlogP: 7.43

#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: 5.26

CX LogD: 5.13

Aromatic Rings: 0

Heavy Atoms: 49

QED Weighted: 0.03

Np Likeness Score: 0.19

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