ID: ALA275965

Max Phase: Preclinical

Molecular Formula: C11H10N2O2

Molecular Weight: 202.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ncc(Cc2ccccc2)c(O)n1

Standard InChI:  InChI=1S/C11H10N2O2/c14-10-9(7-12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)

Standard InChI Key:  RPZOVLGFKOOIRP-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: 202.21

Molecular Weight (Monoisotopic): 202.0742

AlogP: 1.48

#Rotatable Bonds: 2

Polar Surface Area: 66.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.20

CX Basic pKa:

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.77

Np Likeness Score: -0.21

References

1. Santi DV..  (1980)  Perspective on the design and biochemical pharmacology of inhibitors of thymidylate synthetase.,  23  (2): [PMID:6987403] [10.1021/jm00176a001]

2. Orr GF, Musso DL, Boswell GE, Kelley JL, Joyner SS, Davis ST, Baccanari DP..  (1995)  Inhibition of uridine phosphorylase: synthesis and structure-activity relationships of aryl-substituted 5-benzyluracils and 1-[(2-hydroxyethoxy)methyl]-5-benzyluracils.,  38  (19): [PMID:7562916] [10.1021/jm00019a015]

3. Kelley JL, Baker BR..  (1982)  Irreversible enzyme inhibitors. 202. Candidate active-site-directed irreversible inhibitors of 5-fluoro-2'-deoxyuridine phosphorylase from Walker 256 rat tumor derived from 1-benzyl-5-(3-ethoxybenzyl)uracil.,  25  (5): [PMID:6211547] [10.1021/jm00347a022]

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays