N6',N6''-Dibenzyladenosine 5'-triphosphate

ID: ALA3314936

Chembl Id: CHEMBL3314936

PubChem CID: 118707900

Max Phase: Preclinical

Molecular Formula: C24H28N5O13P3

Molecular Weight: 687.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C24H28N5O13P3/c30-20-18(13-39-44(35,36)42-45(37,38)41-43(32,33)34)40-24(21(20)31)29-15-27-19-22(25-14-26-23(19)29)28(11-16-7-3-1-4-8-16)12-17-9-5-2-6-10-17/h1-10,14-15,18,20-21,24,30-31H,11-13H2,(H,35,36)(H,37,38)(H2,32,33,34)/t18-,20-,21-,24-/m1/s1

Standard InChI Key:  BXMQTRMVBJJQCN-UMCMBGNQSA-N

Alternative Forms

1. Parent:

   

   ALA3314936

   ---

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: 687.43

Molecular Weight (Monoisotopic): 687.0896

AlogP: 2.00

#Rotatable Bonds: 13

Polar Surface Area: 256.35

Molecular Species: ACID

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.48

CX LogP: -0.90

CX LogD: -6.08

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.11

Np Likeness Score: 0.59

References

1. Gillerman I, Lecka J, Simhaev L, Munkonda MN, Fausther M, Martín-Satué M, Senderowitz H, Sévigny J, Fischer B..  (2014)  2-Hexylthio-β,γ-CH2-ATP is an effective and selective NTPDase2 inhibitor.,  57  (14): [PMID:24972256] [10.1021/jm401933c]

Source

Source(1):

• Scientific Literature