ID: ALA5281101

Max Phase: Preclinical

Molecular Formula: C53H92N10O13S

Molecular Weight: 1109.44

Representations

Canonical SMILES:  CCCCCC(=O)OCC(CSC[C@@H](NC(=O)Cc1ccccc1)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)OC(=O)CCCCC

Standard InChI:  InChI=1S/C53H92N10O13S/c1-3-5-8-26-46(66)75-34-38(76-47(67)27-9-6-4-2)35-77-36-44(58-45(65)32-37-20-10-7-11-21-37)52(72)63-43(33-64)51(71)61-40(23-13-17-29-55)49(69)59-39(22-12-16-28-54)48(68)60-41(24-14-18-30-56)50(70)62-42(53(73)74)25-15-19-31-57/h7,10-11,20-21,38-44,64H,3-6,8-9,12-19,22-36,54-57H2,1-2H3,(H,58,65)(H,59,69)(H,60,68)(H,61,71)(H,62,70)(H,63,72)(H,73,74)/t38?,39-,40-,41-,42-,43-,44+/m0/s1

Standard InChI Key:  PJZMYRIVPJUWPW-ULCKRRFASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1109.44

Molecular Weight (Monoisotopic): 1108.6566

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. Kaur A, Kaushik D, Piplani S, Mehta SK, Petrovsky N, Salunke DB..  (2021)  TLR2 Agonistic Small Molecules: Detailed Structure-Activity Relationship, Applications, and Future Prospects.,  64  (1.0): [PMID:33346636] [10.1021/acs.jmedchem.0c01627]

Source

Source(1):

• Scientific Literature