ID: ALA3261369

Max Phase: Preclinical

Molecular Formula: C19H28N3O16P3

Molecular Weight: 647.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CCCO/N=c2/ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]2)cc1

Standard InChI:  InChI=1S/C19H28N3O16P3/c1-33-13-6-4-12(5-7-13)3-2-10-34-21-15-8-9-22(19(25)20-15)18-17(24)16(23)14(36-18)11-35-40(29,30)38-41(31,32)37-39(26,27)28/h4-9,14,16-18,23-24H,2-3,10-11H2,1H3,(H,29,30)(H,31,32)(H,20,21,25)(H2,26,27,28)/t14-,16-,17-,18-/m1/s1

Standard InChI Key:  NIHFTZIOZPMEPG-VDHUWJSZSA-N

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

Properties

Molecular Weight: 647.36

Molecular Weight (Monoisotopic): 647.0682

AlogP: -0.39

#Rotatable Bonds: 14

Polar Surface Area: 278.12

Molecular Species: ACID

HBA: 14

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa:

CX LogP: -0.33

CX LogD: -7.78

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.08

Np Likeness Score: 0.93

References

1. Jayasekara PS, Barrett MO, Ball CB, Brown KA, Hammes E, Balasubramanian R, Harden TK, Jacobson KA..  (2014)  4-Alkyloxyimino derivatives of uridine-5'-triphosphate: distal modification of potent agonists as a strategy for molecular probes of P2Y2, P2Y4, and P2Y6 receptors.,  57  (9): [PMID:24712832] [10.1021/jm500367e]

2. Xu P, Feng X, Luan H, Wang J, Ge R, Li Z, Bian J..  (2018)  Current knowledge on the nucleotide agonists for the P2Y2 receptor.,  26  (2): [PMID:29254895] [10.1016/j.bmc.2017.11.043]

Source

Source(1):

• Scientific Literature