ID: ALA5266365

Max Phase: Preclinical

Molecular Formula: C60H64N6O10

Molecular Weight: 1029.20

Representations

Canonical SMILES:  COc1ccc([C@H]2C[C@@H]2NC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccc(OC)cc5)[C@H](C(=O)N[C@@H]5C[C@H]5c5ccc(OC)cc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccc(OC)cc2)cc1

Standard InChI:  InChI=1S/C60H64N6O10/c1-73-39-17-9-33(10-18-39)43-25-51(43)61-55(67)47-29-65(30-48(47)56(68)62-52-26-44(52)34-11-19-40(74-2)20-12-34)59(71)37-5-7-38(8-6-37)60(72)66-31-49(57(69)63-53-27-45(53)35-13-21-41(75-3)22-14-35)50(32-66)58(70)64-54-28-46(54)36-15-23-42(76-4)24-16-36/h5-24,43-54H,25-32H2,1-4H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t43-,44-,45-,46+,47-,48-,49-,50-,51+,52+,53+,54-/m1/s1

Standard InChI Key:  LLWJWUFOPMEICQ-MPNKUKEUSA-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: 1029.20

Molecular Weight (Monoisotopic): 1028.4684

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