ID: ALA608163

Max Phase: Preclinical

Molecular Formula: C10H13N5O6S

Molecular Weight: 331.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2C1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C10H13N5O6S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(21-10)1-22(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H,18,19,20)/t4-,6-,7-,10?/m1/s1

Standard InChI Key:  HOZDBGKMRJWBEQ-VTHZCTBJSA-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: 331.31

Molecular Weight (Monoisotopic): 331.0587

AlogP: -2.08

#Rotatable Bonds: 3

Polar Surface Area: 173.68

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -1.28

CX Basic pKa: 4.92

CX LogP: -5.48

CX LogD: -4.76

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.46

Np Likeness Score: 0.93

References

1. Mundill PH, Fries RW, Woenckhaus C, Plapp BV..  (1981)  Sulfonate analogues of adenosine nucleotides as inhibitors of nucleotide-binding enzymes.,  24  (4): [PMID:7021832] [10.1021/jm00136a021]

Source

Source(1):

• Scientific Literature