ID: ALA2386490

Max Phase: Preclinical

Molecular Formula: C18H21N5O11P2S

Molecular Weight: 577.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)[C@H]3OC(=O)c3ccccc3)c2n1

Standard InChI:  InChI=1S/C18H21N5O11P2S/c1-37-18-21-14(19)11-15(22-18)23(8-20-11)16-13(33-17(25)9-5-3-2-4-6-9)12(24)10(32-16)7-31-36(29,30)34-35(26,27)28/h2-6,8,10,12-13,16,24H,7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t10-,12+,13-,16-/m1/s1

Standard InChI Key:  KKIOXGKWHHDPLE-QZDOHJIMSA-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: 577.41

Molecular Weight (Monoisotopic): 577.0434

AlogP: 0.84

#Rotatable Bonds: 9

Polar Surface Area: 238.67

Molecular Species: ACID

HBA: 14

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.77

CX Basic pKa: 5.16

CX LogP: -1.18

CX LogD: -3.87

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.10

Np Likeness Score: 0.71

References

1. Azran S, Förster D, Danino O, Nadel Y, Reiser G, Fischer B..  (2013)  Highly efficient biocompatible neuroprotectants with dual activity as antioxidants and P2Y receptor agonists.,  56  (12): [PMID:23751098] [10.1021/jm400197m]

Source

Source(1):

• Scientific Literature