ID: ALA5270716

Max Phase: Preclinical

Molecular Formula: C52H52F4N6O7

Molecular Weight: 949.01

Representations

Canonical SMILES:  O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc(F)cc4)[C@H](C(=O)NCCc4ccc(F)cc4)C3)c(O)c2)C[C@H]1C(=O)NCCc1ccc(F)cc1

Standard InChI:  InChI=1S/C52H52F4N6O7/c53-37-10-1-32(2-11-37)19-23-57-47(64)42-28-61(29-43(42)48(65)58-24-20-33-3-12-38(54)13-4-33)51(68)36-9-18-41(46(63)27-36)52(69)62-30-44(49(66)59-25-21-34-5-14-39(55)15-6-34)45(31-62)50(67)60-26-22-35-7-16-40(56)17-8-35/h1-18,27,42-45,63H,19-26,28-31H2,(H,57,64)(H,58,65)(H,59,66)(H,60,67)/t42-,43-,44-,45-/m1/s1

Standard InChI Key:  BMSBEJCRSZOWMG-XISJIPAJSA-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: 949.01

Molecular Weight (Monoisotopic): 948.3834

AlogP: 4.76

#Rotatable Bonds: 18

Polar Surface Area: 177.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.51

CX Basic pKa:

CX LogP: 5.53

CX LogD: 5.28

Aromatic Rings: 5

Heavy Atoms: 69

QED Weighted: 0.08

Np Likeness Score: -0.43

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