ID: ALA5282575

Max Phase: Preclinical

Molecular Formula: C116H207N21O24S2

Molecular Weight: 2344.19

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)OCC[C@@H](CS[C@H](N)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)OC(=O)CCCCCCCCCCCCCCC

Standard InChI:  InChI=1S/C116H207N21O24S2/c1-13-16-18-20-22-24-26-28-30-32-34-36-38-56-96(142)160-66-60-81(161-97(143)57-39-37-35-33-31-29-27-25-23-21-19-17-14-2)74-163-101(122)115(157)134-94(73-139)111(153)127-86(54-44-48-64-119)104(146)125-84(52-42-46-62-117)102(144)124-85(53-43-47-63-118)103(145)126-87(55-45-49-65-120)105(147)133-93(72-138)112(154)131-91(69-76(6)7)109(151)130-90(68-75(4)5)108(150)128-89(61-67-162-12)106(148)132-92(70-80-71-123-83-51-41-40-50-82(80)83)110(152)136-99(78(10)15-3)113(155)137-100(79(11)140)114(156)129-88(58-59-95(121)141)107(149)135-98(77(8)9)116(158)159/h40-41,50-51,71,75-79,81,84-94,98-101,123,138-140H,13-39,42-49,52-70,72-74,117-120,122H2,1-12H3,(H2,121,141)(H,124,144)(H,125,146)(H,126,145)(H,127,153)(H,128,150)(H,129,156)(H,130,151)(H,131,154)(H,132,148)(H,133,147)(H,134,157)(H,135,149)(H,136,152)(H,137,155)(H,158,159)/t78-,79+,81-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,98-,99-,100-,101-/m0/s1

Standard InChI Key:  GCOIULUFDIKCNA-FYBYCAKPSA-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: 2344.19

Molecular Weight (Monoisotopic): 2342.5064

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