ID: ALA5266574

Max Phase: Preclinical

Molecular Formula: C52H52F4N6O6

Molecular Weight: 933.02

Representations

Canonical SMILES:  O=C(NCCc1ccccc1F)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4F)[C@H](C(=O)NCCc4ccccc4F)C3)cc2)C[C@H]1C(=O)NCCc1ccccc1F

Standard InChI:  InChI=1S/C52H52F4N6O6/c53-43-13-5-1-9-33(43)21-25-57-47(63)39-29-61(30-40(39)48(64)58-26-22-34-10-2-6-14-44(34)54)51(67)37-17-19-38(20-18-37)52(68)62-31-41(49(65)59-27-23-35-11-3-7-15-45(35)55)42(32-62)50(66)60-28-24-36-12-4-8-16-46(36)56/h1-20,39-42H,21-32H2,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t39-,40-,41-,42-/m1/s1

Standard InChI Key:  VBRHBDOXNUYPDR-BMGLKWEPSA-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: 933.02

Molecular Weight (Monoisotopic): 932.3884

AlogP: 5.06

#Rotatable Bonds: 18

Polar Surface Area: 157.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 5

Heavy Atoms: 68

QED Weighted: 0.09

Np Likeness Score: -0.51

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