ID: ALA5269943

Max Phase: Preclinical

Molecular Formula: C48H50F4N6O6

Molecular Weight: 882.96

Representations

Canonical SMILES:  O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)/C=C/C(=O)N2C[C@@H](C(=O)NCCc3ccc(F)cc3)[C@H](C(=O)NCCc3ccc(F)cc3)C2)C[C@H]1C(=O)NCCc1ccc(F)cc1

Standard InChI:  InChI=1S/C48H50F4N6O6/c49-35-9-1-31(2-10-35)19-23-53-45(61)39-27-57(28-40(39)46(62)54-24-20-32-3-11-36(50)12-4-32)43(59)17-18-44(60)58-29-41(47(63)55-25-21-33-5-13-37(51)14-6-33)42(30-58)48(64)56-26-22-34-7-15-38(52)16-8-34/h1-18,39-42H,19-30H2,(H,53,61)(H,54,62)(H,55,63)(H,56,64)/b18-17+/t39-,40-,41-,42-/m1/s1

Standard InChI Key:  GSTWXWCDZCQULF-GDQBKFGPSA-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: 882.96

Molecular Weight (Monoisotopic): 882.3728

AlogP: 3.68

#Rotatable Bonds: 18

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: 3.86

CX LogD: 3.86

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.09

Np Likeness Score: -0.31

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