ID: ALA5279865

Max Phase: Preclinical

Molecular Formula: C131H235N21O25S2

Molecular Weight: 2568.58

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)N[C@@H](SC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=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)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C131H235N21O25S2/c1-14-18-21-24-27-30-33-36-39-42-45-48-51-70-110(157)149-130(179-88-95(177-112(159)72-53-50-47-44-41-38-35-32-29-26-23-20-16-3)87-176-111(158)71-52-49-46-43-40-37-34-31-28-25-22-19-15-2)129(173)148-108(86-154)125(169)141-100(68-58-62-78-134)118(162)139-98(66-56-60-76-132)116(160)138-99(67-57-61-77-133)117(161)140-101(69-59-63-79-135)119(163)147-107(85-153)126(170)145-105(82-90(7)8)123(167)144-104(81-89(5)6)122(166)142-103(75-80-178-13)120(164)146-106(83-94-84-137-97-65-55-54-64-96(94)97)124(168)151-114(92(11)17-4)127(171)152-115(93(12)155)128(172)143-102(73-74-109(136)156)121(165)150-113(91(9)10)131(174)175/h54-55,64-65,84,89-93,95,98-108,113-115,130,137,153-155H,14-53,56-63,66-83,85-88,132-135H2,1-13H3,(H2,136,156)(H,138,160)(H,139,162)(H,140,161)(H,141,169)(H,142,166)(H,143,172)(H,144,167)(H,145,170)(H,146,164)(H,147,163)(H,148,173)(H,149,157)(H,150,165)(H,151,168)(H,152,171)(H,174,175)/t92-,93+,95-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,113-,114-,115-,130-/m0/s1

Standard InChI Key:  LRXMWHOOSFNXAF-JKJSEEDLSA-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: 2568.58

Molecular Weight (Monoisotopic): 2566.7204

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