Bz-ATP

ID: ALA339386

Chembl Id: CHEMBL339386

PubChem CID: 44353592

Max Phase: Preclinical

Molecular Formula: C23H24N5O14P3

Molecular Weight: 687.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C23H24N5O14P3/c24-20-17-21(26-11-25-20)28(12-27-17)22-19(40-23(30)15-8-6-14(7-9-15)13-4-2-1-3-5-13)18(29)16(39-22)10-38-44(34,35)42-45(36,37)41-43(31,32)33/h1-9,11-12,16,18-19,22,29H,10H2,(H,34,35)(H,36,37)(H2,24,25,26)(H2,31,32,33)/t16-,18-,19-,22-/m1/s1

Standard InChI Key:  MUYAADFIZYSSNL-WGQQHEPDSA-N

Alternative Forms

1. Parent:

   

   ALA339386

   [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-phenylbenzoate

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: 687.39

Molecular Weight (Monoisotopic): 687.0533

AlogP: 1.90

#Rotatable Bonds: 11

Polar Surface Area: 285.20

Molecular Species: ACID

HBA: 15

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.92

CX LogP: -1.22

CX LogD: -6.33

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.10

Np Likeness Score: 0.93

References

1. Jacobson KA, Jarvis MF, Williams M..  (2002)  Purine and pyrimidine (P2) receptors as drug targets.,  45  (19): [PMID:12213051] [10.1021/jm020046y]

Source

Source(1):

• Scientific Literature