ID: ALA4276988

Max Phase: Preclinical

Molecular Formula: C18H26N6O2S

Molecular Weight: 390.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC[C@@H](CCO)Nc1nc(N)nc2c1CN(C(=O)c1csc(C)n1)CC2

Standard InChI:  InChI=1S/C18H26N6O2S/c1-3-4-12(6-8-25)21-16-13-9-24(7-5-14(13)22-18(19)23-16)17(26)15-10-27-11(2)20-15/h10,12,25H,3-9H2,1-2H3,(H3,19,21,22,23)/t12-/m0/s1

Standard InChI Key:  NGQVCINKVAWYDL-LBPRGKRZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 390.51

Molecular Weight (Monoisotopic): 390.1838

AlogP: 1.99

#Rotatable Bonds: 7

Polar Surface Area: 117.26

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.54

CX LogP: 0.98

CX LogD: 0.92

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -1.23

References

1. McGowan DC, Herschke F, Khamlichi MD, Rosauro ML, Benedicto SMP, Pauwels F, Stoops B, Pande V, Scholliers A, Van Schoubroeck B, Mostmans W, Van Dijck K, Thoné T, Horton H, Fanning G, Jonckers THM, Raboisson P..  (2018)  Design and synthesis of tetrahydropyridopyrimidine based Toll-Like Receptor (TLR) 7/8 dual agonists.,  28  (19): [PMID:30143425] [10.1016/j.bmcl.2018.08.015]

Source

Source(1):

• Scientific Literature