ID: ALA5268056

Max Phase: Preclinical

Molecular Formula: C48H52F4N6O7

Molecular Weight: 900.97

Representations

Canonical SMILES:  O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)COCC(=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/C48H52F4N6O7/c49-35-9-1-31(2-10-35)17-21-53-45(61)39-25-57(26-40(39)46(62)54-22-18-32-3-11-36(50)12-4-32)43(59)29-65-30-44(60)58-27-41(47(63)55-23-19-33-5-13-37(51)14-6-33)42(28-58)48(64)56-24-20-34-7-15-38(52)16-8-34/h1-16,39-42H,17-30H2,(H,53,61)(H,54,62)(H,55,63)(H,56,64)/t39-,40-,41-,42-/m1/s1

Standard InChI Key:  SKTKKDGHMMGDMP-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: 900.97

Molecular Weight (Monoisotopic): 900.3834

AlogP: 3.14

#Rotatable Bonds: 20

Polar Surface Area: 166.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 4

Heavy Atoms: 65

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