ID: ALA3087494

Max Phase: Preclinical

Molecular Formula: C12H17N3O2

Molecular Weight: 235.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)Cc1c(O)[nH]c(=O)c(C#N)c1C

Standard InChI:  InChI=1S/C12H17N3O2/c1-4-15(5-2)7-10-8(3)9(6-13)11(16)14-12(10)17/h4-5,7H2,1-3H3,(H2,14,16,17)

Standard InChI Key:  ZSOUIKFBDFZHFG-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: 235.29

Molecular Weight (Monoisotopic): 235.1321

AlogP: 1.10

#Rotatable Bonds: 4

Polar Surface Area: 80.12

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.77

CX Basic pKa: 9.77

CX LogP: -1.33

CX LogD: -2.02

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.82

Np Likeness Score: -1.42

References

1. Renck D, Machado P, Souto AA, Rosado LA, Erig T, Campos MM, Farias CB, Roesler R, Timmers LF, de Souza ON, Santos DS, Basso LA..  (2013)  Design of novel potent inhibitors of human uridine phosphorylase-1: synthesis, inhibition studies, thermodynamics, and in vitro influence on 5-fluorouracil cytotoxicity.,  56  (21): [PMID:24131420] [10.1021/jm401389u]

Source

Source(1):

• Scientific Literature