ID: ALA4546857

Max Phase: Preclinical

Molecular Formula: C65H128N12O10S

Molecular Weight: 1269.88

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCNC(=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/C65H128N12O10S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-47-70-65(87)71-48-49-88-51-57(72-58(79)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)63(84)77-56(50-78)62(83)75-53(39-30-34-44-67)60(81)73-52(38-29-33-43-66)59(80)74-54(40-31-35-45-68)61(82)76-55(64(85)86)41-32-36-46-69/h52-57,78H,3-51,66-69H2,1-2H3,(H,72,79)(H,73,81)(H,74,80)(H,75,83)(H,76,82)(H,77,84)(H,85,86)(H2,70,71,87)/t52-,53-,54-,55-,56+,57-/m0/s1

Standard InChI Key:  UCVVCCXHJORHDZ-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: 1269.88

Molecular Weight (Monoisotopic): 1268.9597

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