(3R,4S)-1-((4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-((((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)thio)methyl)pyrrolidin-3-ol

ID: ALA4444249

Chembl Id: CHEMBL4444249

PubChem CID: 155516911

Max Phase: Preclinical

Molecular Formula: C22H26N8OS

Molecular Weight: 450.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c(CN3C[C@H](CSCc4cn(Cc5ccccc5)nn4)[C@@H](O)C3)c[nH]c12

Standard InChI:  InChI=1S/C22H26N8OS/c23-22-21-20(25-14-26-22)16(6-24-21)8-29-9-17(19(31)11-29)12-32-13-18-10-30(28-27-18)7-15-4-2-1-3-5-15/h1-6,10,14,17,19,24,31H,7-9,11-13H2,(H2,23,25,26)/t17-,19+/m1/s1

Standard InChI Key:  BEYKDLZXMMCWIZ-MJGOQNOKSA-N

Alternative Forms

1. Parent:

   

   ALA4444249

   ---

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: 450.57

Molecular Weight (Monoisotopic): 450.1950

AlogP: 1.91

#Rotatable Bonds: 8

Polar Surface Area: 121.77

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.47

CX Basic pKa: 8.28

CX LogP: 1.71

CX LogD: 0.78

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.13

References

1. Harijan RK, Hoff O, Ducati RG, Firestone RS, Hirsch BM, Evans GB, Schramm VL, Tyler PC..  (2019)  Selective Inhibitors of Helicobacter pylori Methylthioadenosine Nucleosidase and Human Methylthioadenosine Phosphorylase.,  62  (7): [PMID:30860833] [10.1021/acs.jmedchem.8b01642]

Source

Source(1):

• Scientific Literature