ID: ALA4458881

Max Phase: Preclinical

Molecular Formula: C65H127N11O11S

Molecular Weight: 1270.86

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCOC(=O)NCCSC[C@H](NC(=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/C65H127N11O11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-48-87-65(86)70-47-49-88-51-57(71-58(78)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)63(83)76-56(50-77)62(82)74-53(39-30-34-44-67)60(80)72-52(38-29-33-43-66)59(79)73-54(40-31-35-45-68)61(81)75-55(64(84)85)41-32-36-46-69/h52-57,77H,3-51,66-69H2,1-2H3,(H,70,86)(H,71,78)(H,72,80)(H,73,79)(H,74,82)(H,75,81)(H,76,83)(H,84,85)/t52-,53-,54-,55-,56+,57-/m0/s1

Standard InChI Key:  IVPCAGDUNGUTBP-ZRBLSXMTSA-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: 1270.86

Molecular Weight (Monoisotopic): 1269.9437

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