ID: ALA5278651

Max Phase: Preclinical

Molecular Formula: C52H58F4N6O6

Molecular Weight: 939.06

Representations

Canonical SMILES:  O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(=O)N3C[C@@H](C(=O)NCCc4ccc(F)cc4)[C@H](C(=O)NCCc4ccc(F)cc4)C3)CC2)C[C@H]1C(=O)NCCc1ccc(F)cc1

Standard InChI:  InChI=1S/C52H58F4N6O6/c53-39-13-1-33(2-14-39)21-25-57-47(63)43-29-61(30-44(43)48(64)58-26-22-34-3-15-40(54)16-4-34)51(67)37-9-11-38(12-10-37)52(68)62-31-45(49(65)59-27-23-35-5-17-41(55)18-6-35)46(32-62)50(66)60-28-24-36-7-19-42(56)20-8-36/h1-8,13-20,37-38,43-46H,9-12,21-32H2,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t37-,38+,43-,44-,45-,46-/m1/s1

Standard InChI Key:  IPYJKNQUBLHWAO-WFSLEWQFSA-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: 939.06

Molecular Weight (Monoisotopic): 938.4354

AlogP: 4.93

#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: 0.03

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 4

Heavy Atoms: 68

QED Weighted: 0.10

Np Likeness Score: -0.42

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