N-[[(2S,3S,4R,5S)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl]-2-[(1-phenyl-1H-tetrazol-5-yl)thio]acetamide

ID: ALA4226016

Chembl Id: CHEMBL4226016

PubChem CID: 145967860

Max Phase: Preclinical

Molecular Formula: C19H20N10O4S

Molecular Weight: 484.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)CSc2nnnn2-c2ccccc2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C19H20N10O4S/c20-16-13-17(23-8-22-16)28(9-24-13)18-15(32)14(31)11(33-18)6-21-12(30)7-34-19-25-26-27-29(19)10-4-2-1-3-5-10/h1-5,8-9,11,14-15,18,31-32H,6-7H2,(H,21,30)(H2,20,22,23)/t11-,14-,15-,18-/m1/s1

Standard InChI Key:  ZCADXKUSXXNFTL-XKLVTHTNSA-N

Alternative Forms

1. Parent:

   

   ALA4226016

   ---

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: 484.50

Molecular Weight (Monoisotopic): 484.1390

AlogP: -1.09

#Rotatable Bonds: 7

Polar Surface Area: 192.01

Molecular Species: NEUTRAL

HBA: 14

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.46

CX Basic pKa: 4.92

CX LogP: -0.67

CX LogD: -0.67

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -1.15

References

1. Zhang Y, Jumppanen M, Maksimainen MM, Auno S, Awol Z, Ghemtio L, Venkannagari H, Lehtiö L, Yli-Kauhaluoma J, Xhaard H, Boije Af Gennäs G..  (2018)  Adenosine analogs bearing phosphate isosteres as human MDO1 ligands.,  26  (8): [PMID:29501416] [10.1016/j.bmc.2018.02.006]

Source

Source(1):

• Scientific Literature