ID: ALA5198874

Max Phase: Preclinical

Molecular Formula: C36H38N12O4

Molecular Weight: 702.78

Representations

Canonical SMILES:  C=CCn1nc(C(=O)Nc2nc3cc(C(N)=O)ccc3n2CCCCn2c(NC(=O)c3cc(C)n(CC=C)n3)nc3cc(C(N)=O)ccc32)cc1C

Standard InChI:  InChI=1S/C36H38N12O4/c1-5-13-47-21(3)17-27(43-47)33(51)41-35-39-25-19-23(31(37)49)9-11-29(25)45(35)15-7-8-16-46-30-12-10-24(32(38)50)20-26(30)40-36(46)42-34(52)28-18-22(4)48(44-28)14-6-2/h5-6,9-12,17-20H,1-2,7-8,13-16H2,3-4H3,(H2,37,49)(H2,38,50)(H,39,41,51)(H,40,42,52)

Standard InChI Key:  OKANYVUYXMYGQE-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: 702.78

Molecular Weight (Monoisotopic): 702.3139

AlogP: 3.95

#Rotatable Bonds: 15

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: 12.89

CX Basic pKa: 1.61

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.09

Np Likeness Score: -1.15

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