(R)-2-((R)-1-(6-amino-9H-purin-9-yl)-2-oxoethoxy)-3-oxopropyl trihydrogen diphosphate

ID: ALA4277262

Chembl Id: CHEMBL4277262

Cas Number: 64060-84-0

PubChem CID: 5491933

Max Phase: Preclinical

Molecular Formula: C10H13N5O10P2

Molecular Weight: 425.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H](C=O)O[C@@H](C=O)COP(=O)(O)OP(=O)(O)O

Standard InChI:  InChI=1S/C10H13N5O10P2/c11-9-8-10(13-4-12-9)15(5-14-8)7(2-17)24-6(1-16)3-23-27(21,22)25-26(18,19)20/h1-2,4-7H,3H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t6-,7+/m0/s1

Standard InChI Key:  NVPIJHRHNNQNDN-NKWVEPMBSA-N

Alternative Forms

1. Parent:

   

   ALA4277262

   ADP-Dialdehyde

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: 425.19

Molecular Weight (Monoisotopic): 425.0138

AlogP: -1.08

#Rotatable Bonds: 10

Polar Surface Area: 226.28

Molecular Species: ACID

HBA: 12

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.77

CX Basic pKa: 4.89

CX LogP: -4.51

CX LogD: -7.37

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.26

Np Likeness Score: 0.59

References

1. Lee SY, Müller CE..  (2017)  Nucleotide pyrophosphatase/phosphodiesterase 1 (NPP1) and its inhibitors.,  8  (5): [PMID:30108800] [10.1039/C7MD00015D]

2. Lee SY, Namasivayam V, Boshta NM, Perotti A, Mirza S, Bua S, Supuran CT, Müller CE..  (2021)  Discovery of potent nucleotide pyrophosphatase/phosphodiesterase3 (NPP3) inhibitors with ancillary carbonic anhydrase inhibition for cancer (immuno)therapy.,  12  (7.0): [PMID:34355184] [10.1039/D1MD00117E]

Source

Source(1):

• Scientific Literature