ID: ALA5282603

Max Phase: Preclinical

Molecular Formula: C52H54N6O6

Molecular Weight: 859.04

Representations

Canonical SMILES:  O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)/C=C/C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1

Standard InChI:  InChI=1S/C52H54N6O6/c59-47(57-27-39(49(61)53-43-23-35(43)31-13-5-1-6-14-31)40(28-57)50(62)54-44-24-36(44)32-15-7-2-8-16-32)21-22-48(60)58-29-41(51(63)55-45-25-37(45)33-17-9-3-10-18-33)42(30-58)52(64)56-46-26-38(46)34-19-11-4-12-20-34/h1-22,35-46H,23-30H2,(H,53,61)(H,54,62)(H,55,63)(H,56,64)/b22-21+/t35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+/m1/s1

Standard InChI Key:  HJUKJCNJTFMYBZ-PHJQAEAESA-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: 859.04

Molecular Weight (Monoisotopic): 858.4105

AlogP: 4.38

#Rotatable Bonds: 14

Polar Surface Area: 157.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.14

Np Likeness Score: -0.20

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