ID: ALA5279608

Max Phase: Preclinical

Molecular Formula: C118H211N21O24S2

Molecular Weight: 2372.24

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)OCCCC[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/C118H211N21O24S2/c1-13-16-18-20-22-24-26-28-30-32-34-36-38-59-98(144)162-68-51-46-52-83(163-99(145)60-39-37-35-33-31-29-27-25-23-21-19-17-14-2)76-165-103(124)117(159)136-96(75-141)113(155)129-88(57-44-49-66-121)106(148)127-86(55-42-47-64-119)104(146)126-87(56-43-48-65-120)105(147)128-89(58-45-50-67-122)107(149)135-95(74-140)114(156)133-93(71-78(6)7)111(153)132-92(70-77(4)5)110(152)130-91(63-69-164-12)108(150)134-94(72-82-73-125-85-54-41-40-53-84(82)85)112(154)138-101(80(10)15-3)115(157)139-102(81(11)142)116(158)131-90(61-62-97(123)143)109(151)137-100(79(8)9)118(160)161/h40-41,53-54,73,77-81,83,86-96,100-103,125,140-142H,13-39,42-52,55-72,74-76,119-122,124H2,1-12H3,(H2,123,143)(H,126,146)(H,127,148)(H,128,147)(H,129,155)(H,130,152)(H,131,158)(H,132,153)(H,133,156)(H,134,150)(H,135,149)(H,136,159)(H,137,151)(H,138,154)(H,139,157)(H,160,161)/t80-,81+,83+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1

Standard InChI Key:  KQBIDILBFBEKDT-DRFCRJSISA-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: 2372.24

Molecular Weight (Monoisotopic): 2370.5377

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