(S)-1-[(2R,5R)-5-(4-Amino-imidazo[4,5-d][1,2,3]triazin-7-yl)-tetrahydro-furan-2-yloxysulfonylaminocarbonyl]-3-methylsulfanyl-propyl-ammonium

ID: ALA1161712

Chembl Id: CHEMBL1161712

PubChem CID: 44395906

Max Phase: Preclinical

Molecular Formula: C13H20N8O5S2

Molecular Weight: 432.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSCC[C@H](N)C(=O)NS(=O)(=O)O[C@@H]1CC[C@H](n2cnc3c(N)nnnc32)O1

Standard InChI:  InChI=1S/C13H20N8O5S2/c1-27-5-4-7(14)13(22)19-28(23,24)26-9-3-2-8(25-9)21-6-16-10-11(15)17-20-18-12(10)21/h6-9H,2-5,14H2,1H3,(H,19,22)(H2,15,17,18)/t7-,8+,9+/m0/s1

Standard InChI Key:  IGLBULGTSAQOQJ-DJLDLDEBSA-N

Alternative Forms

1. Parent:

   

   ALA1161712

   [(2R,5R)-5-(4-aminoimidazo[4,5-d]triazin-7-yl)oxolan-2-yl] N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate

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

Calculated Properties

Molecular Weight: 432.49

Molecular Weight (Monoisotopic): 432.0998

AlogP: -1.10

#Rotatable Bonds: 8

Polar Surface Area: 190.23

Molecular Species: ACID

HBA: 13

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.68

CX Basic pKa: 6.78

CX LogP: -2.52

CX LogD: -2.57

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -0.17

References

1. Kim SE, Kim SY, Kim S, Kang T, Lee J..  (2005)  Deoxyribosyl analogues of methionyl and isoleucyl sulfamate adenylates as inhibitors of methionyl-tRNA and isoleucyl-tRNA synthetases.,  15  (14): [PMID:15951176] [10.1016/j.bmcl.2005.05.035]

Source

Source(1):

• Scientific Literature