ID: ALA5197505

Max Phase: Preclinical

Molecular Formula: C32H28F6N12O4

Molecular Weight: 758.64

Representations

Canonical SMILES:  Cn1cc(C(=O)Nc2nc3cc(C(N)=O)ccc3n2CCCCn2c(NC(=O)c3cn(C)nc3C(F)(F)F)nc3cc(C(N)=O)ccc32)c(C(F)(F)F)n1

Standard InChI:  InChI=1S/C32H28F6N12O4/c1-47-13-17(23(45-47)31(33,34)35)27(53)43-29-41-19-11-15(25(39)51)5-7-21(19)49(29)9-3-4-10-50-22-8-6-16(26(40)52)12-20(22)42-30(50)44-28(54)18-14-48(2)46-24(18)32(36,37)38/h5-8,11-14H,3-4,9-10H2,1-2H3,(H2,39,51)(H2,40,52)(H,41,43,53)(H,42,44,54)

Standard InChI Key:  XVAUYNFRMIIVGI-UHFFFAOYSA-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: 758.64

Molecular Weight (Monoisotopic): 758.2261

AlogP: 4.07

#Rotatable Bonds: 11

Polar Surface Area: 215.66

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.08

CX Basic pKa: 1.64

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 6

Heavy Atoms: 54

QED Weighted: 0.11

Np Likeness Score: -1.07

References

1. Jeon MJ, Lee H, Lee J, Baek SY, Lee D, Jo S, Lee JY, Kang M, Jung HR, Han SB, Kim NJ, Lee S, Kim H..  (2022)  Development of Potent Immune Modulators Targeting Stimulator of Interferon Genes Receptor.,  65  (7.0): [PMID:35315650] [10.1021/acs.jmedchem.1c01795]

Source

Source(1):

• Scientific Literature