ID: ALA4453309

Max Phase: Preclinical

Molecular Formula: C64H126N12O11S

Molecular Weight: 1271.85

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCOC(=O)NCCSC[C@H](NC(=O)NCCCCCCCCCCCCCC)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/C64H126N12O11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-36-47-87-64(86)70-46-48-88-50-56(76-63(85)69-45-35-25-23-21-19-16-14-12-10-8-6-4-2)61(82)75-55(49-77)60(81)73-52(38-28-32-42-66)58(79)71-51(37-27-31-41-65)57(78)72-53(39-29-33-43-67)59(80)74-54(62(83)84)40-30-34-44-68/h51-56,77H,3-50,65-68H2,1-2H3,(H,70,86)(H,71,79)(H,72,78)(H,73,81)(H,74,80)(H,75,82)(H,83,84)(H2,69,76,85)/t51-,52-,53-,54-,55+,56-/m0/s1

Standard InChI Key:  ZGVJKYKTGQXRAH-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: 1271.85

Molecular Weight (Monoisotopic): 1270.9390

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