ID: ALA1567999

Max Phase: Preclinical

Molecular Formula: C11H17N5O9P2

Molecular Weight: 425.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1ncnc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O1

Standard InChI:  InChI=1S/C11H17N5O9P2/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)/t6-,7+,8-/m1/s1

Standard InChI Key:  CCPLITQNIFLYQB-GJMOJQLCSA-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: 425.23

Molecular Weight (Monoisotopic): 425.0502

AlogP: -0.26

#Rotatable Bonds: 7

Polar Surface Area: 198.38

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 0.85

CX Basic pKa: 4.72

CX LogP: -3.84

CX LogD: -8.31

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.36

Np Likeness Score: 0.63

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays