ID: ALA4533084

Max Phase: Preclinical

Molecular Formula: C64H124N10O11S

Molecular Weight: 1241.82

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCCOC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C64H124N10O11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-57(76)69-56(50-86-48-47-85-58(77)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)63(82)74-55(49-75)62(81)72-52(38-30-34-44-66)60(79)70-51(37-29-33-43-65)59(78)71-53(39-31-35-45-67)61(80)73-54(64(83)84)40-32-36-46-68/h51-56,75H,3-50,65-68H2,1-2H3,(H,69,76)(H,70,79)(H,71,78)(H,72,81)(H,73,80)(H,74,82)(H,83,84)/t51-,52-,53-,54-,55+,56-/m0/s1

Standard InChI Key:  PEXCYRSXHVGUFP-XQLYAWKKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1241.82

Molecular Weight (Monoisotopic): 1240.9172

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Du X, Qian J, Wang Y, Zhang M, Chu Y, Li Y..  (2019)  Identification and immunological evaluation of novel TLR2 agonists through structure optimization of Pam₃CSK₄.,  27  (13): [PMID:31101493] [10.1016/j.bmc.2019.05.005]

Source

Source(1):

• Scientific Literature