ID: ALA5267977

Max Phase: Preclinical

Molecular Formula: C70H104N6O6

Molecular Weight: 1125.64

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)NCCCCCCCCCCCCCCCC

Standard InChI:  InChI=1S/C70H104N6O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35-45-71-65(77)59-49-75(50-60(59)66(78)72-46-36-28-26-24-22-20-18-16-14-12-10-8-6-4-2)69(81)55-41-43-56(44-42-55)70(82)76-51-61(67(79)73-63-47-57(63)53-37-31-29-32-38-53)62(52-76)68(80)74-64-48-58(64)54-39-33-30-34-40-54/h29-34,37-44,57-64H,3-28,35-36,45-52H2,1-2H3,(H,71,77)(H,72,78)(H,73,79)(H,74,80)/t57-,58+,59-,60-,61-,62-,63+,64-/m1/s1

Standard InChI Key:  CYIUZHJALRVVSX-ABIHIYHTSA-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: 1125.64

Molecular Weight (Monoisotopic): 1124.8017

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