ID: ALA462398

Max Phase: Preclinical

Molecular Formula: C11H16N4O2S

Molecular Weight: 268.34

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C11H16N4O2S/c1-18-5-8(4-16)12-2-7-3-13-10-9(7)14-6-15-11(10)17/h3,6,8,12-13,16H,2,4-5H2,1H3,(H,14,15,17)

Standard InChI Key:  CHAYSRLWZZJIPO-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: 268.34

Molecular Weight (Monoisotopic): 268.0994

AlogP: 0.06

#Rotatable Bonds: 6

Polar Surface Area: 93.80

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.03

CX Basic pKa: 8.05

CX LogP: -0.64

CX LogD: -1.29

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.59

Np Likeness Score: -0.37

References

1. Murkin AS, Clinch K, Mason JM, Tyler PC, Schramm VL..  (2008)  Immucillins in custom catalytic-site cavities.,  18  (22): [PMID:18778937] [10.1016/j.bmcl.2008.08.047]

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

Source

Source(2):

• Scientific Literature
• BindingDB Database