2',3'-O-isopropylidenadenosine-5'-triphosphate ammonium salt

ID: ALA4462568

Chembl Id: CHEMBL4462568

PubChem CID: 155529242

Max Phase: Preclinical

Molecular Formula: C13H32N9O13P3

Molecular Weight: 547.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n1cnc2c(N)ncnc21.N.N.N.N

Standard InChI:  InChI=1S/C13H20N5O13P3.4H3N/c1-13(2)28-8-6(3-26-33(22,23)31-34(24,25)30-32(19,20)21)27-12(9(8)29-13)18-5-17-7-10(14)15-4-16-11(7)18;;;;/h4-6,8-9,12H,3H2,1-2H3,(H,22,23)(H,24,25)(H2,14,15,16)(H2,19,20,21);4*1H3/t6-,8-,9-,12-;;;;/m1..../s1

Standard InChI Key:  FGJFXUBAGAIUAL-HVYRMSERSA-N

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: 547.25

Molecular Weight (Monoisotopic): 547.0270

AlogP: 0.17

#Rotatable Bonds: 8

Polar Surface Area: 257.13

Molecular Species: ACID

HBA: 14

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.92

CX LogP: -3.66

CX LogD: -8.77

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: 1.07

References

1. Dal Ben D, Buccioni M, Lambertucci C, Marucci G, Spinaci A, Marchenkova A, Abdelrahman A, Nistri A, Müller CE, Volpini R..  (2019)  Investigation on 2',3'-O-Substituted ATP Derivatives and Analogs as Novel P2X3 Receptor Antagonists.,  10  (4): [PMID:30996785] [10.1021/acsmedchemlett.8b00524]

Source

Source(1):

• Scientific Literature