ID: ALA3644483

Max Phase: Preclinical

Molecular Formula: C12H18N4O3S

Molecular Weight: 298.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSCC(CO)(CO)NCc1c[nH]c2c(=O)[nH]cnc12

Standard InChI:  InChI=1S/C12H18N4O3S/c1-20-6-12(4-17,5-18)16-3-8-2-13-10-9(8)14-7-15-11(10)19/h2,7,13,16-18H,3-6H2,1H3,(H,14,15,19)

Standard InChI Key:  MZTXOEPNHJMRKL-UHFFFAOYSA-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: 298.37

Molecular Weight (Monoisotopic): 298.1100

AlogP: -0.57

#Rotatable Bonds: 7

Polar Surface Area: 114.03

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.03

CX Basic pKa: 7.61

CX LogP: -1.32

CX LogD: -1.74

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.47

Np Likeness Score: -0.22

References

1.  (2014)  Acyclic amine inhibitors of nucleoside phosphorylases and hydrolases, 

2.  (2016)  Methods, assays and compounds for treating bacterial infections by inhibiting methylthioinosine phosphorylase, 

Source

Source(1):

• BindingDB Database