ID: ALA4592672

Max Phase: Preclinical

Molecular Formula: C59H115N9O10S

Molecular Weight: 1142.69

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)O

Standard InChI:  InChI=1S/C59H115N9O10S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35-44-78-59(77)63-43-45-79-47-52(64-53(70)39-28-26-24-22-20-18-16-14-12-10-8-6-4-2)57(74)68-51(46-69)56(73)66-48(36-29-32-40-60)54(71)65-49(37-30-33-41-61)55(72)67-50(58(75)76)38-31-34-42-62/h48-52,69H,3-47,60-62H2,1-2H3,(H,63,77)(H,64,70)(H,65,71)(H,66,73)(H,67,72)(H,68,74)(H,75,76)/t48-,49-,50-,51+,52-/m0/s1

Standard InChI Key:  GVUGRBXCTKIEHM-DLMHBMBKSA-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: 1142.69

Molecular Weight (Monoisotopic): 1141.8488

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