ID: ALA449072

Max Phase: Preclinical

Molecular Formula: C11H16N4O2

Molecular Weight: 236.28

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C11H16N4O2/c16-4-2-1-3-12-5-8-6-13-10-9(8)14-7-15-11(10)17/h6-7,12-13,16H,1-5H2,(H,14,15,17)

Standard InChI Key:  MSCWSDJZNTUVBG-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: 236.28

Molecular Weight (Monoisotopic): 236.1273

AlogP: 0.11

#Rotatable Bonds: 6

Polar Surface Area: 93.80

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.05

CX Basic pKa: 8.68

CX LogP: -1.04

CX LogD: -2.15

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.54

Np Likeness Score: -0.15

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