ID: ALA5269522

Max Phase: Preclinical

Molecular Formula: C95H179N15O20

Molecular Weight: 1851.56

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)NC(CCCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)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/C95H179N15O20/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-59-83(115)102-73(58-52-53-72(130-85(117)61-43-40-37-34-31-28-25-22-19-16-13-10-7-3)70-129-84(116)60-42-39-36-33-30-27-24-21-18-15-12-9-6-2)87(119)109-81(69-113)94(126)110-80(68-112)93(125)107-78(66-82(100)114)91(123)101-71(4)86(118)108-79(67-111)92(124)105-75(55-45-49-63-97)89(121)103-74(54-44-48-62-96)88(120)104-76(56-46-50-64-98)90(122)106-77(95(127)128)57-47-51-65-99/h71-81,111-113H,5-70,96-99H2,1-4H3,(H2,100,114)(H,101,123)(H,102,115)(H,103,121)(H,104,120)(H,105,124)(H,106,122)(H,107,125)(H,108,118)(H,109,119)(H,110,126)(H,127,128)/t71-,72?,73?,74-,75-,76-,77-,78-,79-,80-,81-/m0/s1

Standard InChI Key:  OWDPVZNUTUWIIF-ZTQYSDEMSA-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: 1851.56

Molecular Weight (Monoisotopic): 1850.3451

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