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

ID: ALA4225750

Chembl Id: CHEMBL4225750

PubChem CID: 145971073

Max Phase: Preclinical

Molecular Formula: C13H16N10O4

Molecular Weight: 376.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)Cc2nnn[nH]2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C13H16N10O4/c14-11-8-12(17-3-16-11)23(4-18-8)13-10(26)9(25)5(27-13)2-15-7(24)1-6-19-21-22-20-6/h3-5,9-10,13,25-26H,1-2H2,(H,15,24)(H2,14,16,17)(H,19,20,21,22)/t5-,9-,10-,13-/m1/s1

Standard InChI Key:  UJGFZIODSKDZRY-MSTPSEHLSA-N

Alternative Forms

1. Parent:

   

   ALA4225750

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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: 376.34

Molecular Weight (Monoisotopic): 376.1356

AlogP: -3.10

#Rotatable Bonds: 5

Polar Surface Area: 202.87

Molecular Species: ACID

HBA: 12

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.95

CX Basic pKa: 4.97

CX LogP: -3.94

CX LogD: -4.52

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.30

Np Likeness Score: -0.37

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