ID: ALA5265998

Max Phase: Preclinical

Molecular Formula: C56H52F4N6O6

Molecular Weight: 981.06

Representations

Canonical SMILES:  O=C(N[C@H]1C[C@@H]1c1ccc(F)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccc(F)cc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccc(F)cc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccc(F)cc1

Standard InChI:  InChI=1S/C56H52F4N6O6/c57-35-13-5-29(6-14-35)39-21-47(39)61-51(67)43-25-65(26-44(43)52(68)62-48-22-40(48)30-7-15-36(58)16-8-30)55(71)33-1-2-34(4-3-33)56(72)66-27-45(53(69)63-49-23-41(49)31-9-17-37(59)18-10-31)46(28-66)54(70)64-50-24-42(50)32-11-19-38(60)20-12-32/h1-20,39-50H,21-28H2,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t39-,40-,41-,42+,43-,44-,45-,46-,47+,48+,49+,50-/m1/s1

Standard InChI Key:  UCXMATXWZYMRHZ-FKGARJMKSA-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: 981.06

Molecular Weight (Monoisotopic): 980.3884

AlogP: 6.31

#Rotatable Bonds: 14

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: 4.99

CX LogD: 4.99

Aromatic Rings: 5

Heavy Atoms: 72

QED Weighted: 0.10

Np Likeness Score: -0.41

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