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

ID: ALA4450105

Chembl Id: CHEMBL4450105

PubChem CID: 137551969

Max Phase: Preclinical

Molecular Formula: C21H32N8OS

Molecular Weight: 444.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCn1cc(CCCSC[C@H]2CN(Cc3c[nH]c4c(N)ncnc34)C[C@@H]2O)nn1

Standard InChI:  InChI=1S/C21H32N8OS/c1-2-3-6-29-11-17(26-27-29)5-4-7-31-13-16-10-28(12-18(16)30)9-15-8-23-20-19(15)24-14-25-21(20)22/h8,11,14,16,18,23,30H,2-7,9-10,12-13H2,1H3,(H2,22,24,25)/t16-,18+/m1/s1

Standard InChI Key:  RDPUFRZNTDIFPO-AEFFLSMTSA-N

Alternative Forms

1. Parent:

   

   ALA4450105

   ---

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: 444.61

Molecular Weight (Monoisotopic): 444.2420

AlogP: 2.09

#Rotatable Bonds: 11

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: 8.37

CX LogP: 2.04

CX LogD: 1.03

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -1.09

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