(S)-3-((2-Amino-5-methoxypyrimidin-4-yl)amino)heptan-1-ol

ID: ALA4537814

Chembl Id: CHEMBL4537814

PubChem CID: 66575871

Max Phase: Preclinical

Molecular Formula: C12H22N4O2

Molecular Weight: 254.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC[C@@H](CCO)Nc1nc(N)ncc1OC

Standard InChI:  InChI=1S/C12H22N4O2/c1-3-4-5-9(6-7-17)15-11-10(18-2)8-14-12(13)16-11/h8-9,17H,3-7H2,1-2H3,(H3,13,14,15,16)/t9-/m0/s1

Standard InChI Key:  VHYHGSJSNJIJDN-VIFPVBQESA-N

Alternative Forms

1. Parent:

   

   ALA4537814

   (3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptan-1-ol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 254.33

Molecular Weight (Monoisotopic): 254.1743

AlogP: 1.42

#Rotatable Bonds: 8

Polar Surface Area: 93.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.78

CX LogP: 1.01

CX LogD: 0.92

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.65

Np Likeness Score: 0.07

References

1. McGowan D, Herschke F, Pauwels F, Stoops B, Last S, Pieters S, Scholliers A, Thoné T, Van Schoubroeck B, De Pooter D, Mostmans W, Khamlichi MD, Embrechts W, Dhuyvetter D, Smyej I, Arnoult E, Demin S, Borghys H, Fanning G, Vlach J, Raboisson P..  (2016)  Novel Pyrimidine Toll-like Receptor 7 and 8 Dual Agonists to Treat Hepatitis B Virus.,  59  (17): [PMID:27513093] [10.1021/acs.jmedchem.6b00747]

Source

Source(1):

• Scientific Literature