ID: ALA490284

Max Phase: Preclinical

Molecular Formula: C9H12N4O2

Molecular Weight: 208.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]cnc2c(CNCCO)c[nH]c12

Standard InChI:  InChI=1S/C9H12N4O2/c14-2-1-10-3-6-4-11-8-7(6)12-5-13-9(8)15/h4-5,10-11,14H,1-3H2,(H,12,13,15)

Standard InChI Key:  QDUZWIFNOWYPLN-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: 208.22

Molecular Weight (Monoisotopic): 208.0960

AlogP: -0.67

#Rotatable Bonds: 4

Polar Surface Area: 93.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.04

CX Basic pKa: 8.25

CX LogP: -1.51

CX LogD: -2.32

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.50

Np Likeness Score: -0.24

References

1. Clinch K, Evans GB, Fröhlich RF, Furneaux RH, Kelly PM, Legentil L, Murkin AS, Li L, Schramm VL, Tyler PC, Woolhouse AD..  (2009)  Third-generation immucillins: syntheses and bioactivities of acyclic immucillin inhibitors of human purine nucleoside phosphorylase.,  52  (4): [PMID:19170524] [10.1021/jm801421q]

2.  (2014)  Acyclic amine inhibitors of nucleoside phosphorylases and hydrolases, 

Source

Source(2):

• Scientific Literature
• BindingDB Database