ID: ALA4476727

Max Phase: Preclinical

Molecular Formula: C64H125N11O10S

Molecular Weight: 1240.84

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=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/C64H125N11O10S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-57(77)69-47-48-86-50-56(70-58(78)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)63(83)75-55(49-76)62(82)73-52(38-30-34-44-66)60(80)71-51(37-29-33-43-65)59(79)72-53(39-31-35-45-67)61(81)74-54(64(84)85)40-32-36-46-68/h51-56,76H,3-50,65-68H2,1-2H3,(H,69,77)(H,70,78)(H,71,80)(H,72,79)(H,73,82)(H,74,81)(H,75,83)(H,84,85)/t51-,52-,53-,54-,55+,56-/m0/s1

Standard InChI Key:  FBAHOQZODSHVLA-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: 1240.84

Molecular Weight (Monoisotopic): 1239.9332

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