ID: ALA5267321

Max Phase: Preclinical

Molecular Formula: C35H68N2O6S

Molecular Weight: 645.00

Representations

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

Standard InChI:  InChI=1S/C35H68N2O6S/c1-5-8-10-12-14-16-18-20-22-24-33(38)42-27-31(28-44-29-32(36)35(40)37-30(7-3)26-41-4)43-34(39)25-23-21-19-17-15-13-11-9-6-2/h30-32H,5-29,36H2,1-4H3,(H,37,40)/t30?,31-,32-/m1/s1

Standard InChI Key:  PPXOGYYGNBVLKU-YPHBKRNWSA-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: 645.00

Molecular Weight (Monoisotopic): 644.4798

AlogP: 7.88

#Rotatable Bonds: 32

Polar Surface Area: 116.95

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.90

CX Basic pKa: 8.06

CX LogP: 8.87

CX LogD: 8.13

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.06

Np Likeness Score: 0.28

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