ID: ALA90553

Max Phase: Preclinical

Molecular Formula: C5H7N3O2

Molecular Weight: 141.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(N)nc(O)nc1O

Standard InChI:  InChI=1S/C5H7N3O2/c1-2-3(6)7-5(10)8-4(2)9/h1H3,(H4,6,7,8,9,10)

Standard InChI Key:  CUTGVWHMTHWOJP-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: 141.13

Molecular Weight (Monoisotopic): 141.0538

AlogP: -0.22

#Rotatable Bonds: 0

Polar Surface Area: 92.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.19

CX Basic pKa: 1.48

CX LogP: 0.99

CX LogD: 0.99

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.46

Np Likeness Score: -0.40

References

1. Focher F, Ubiali D, Pregnolato M, Zhi C, Gambino J, Wright GE, Spadari S..  (2000)  Novel nonsubstrate inhibitors of human thymidine phosphorylase, a potential target for tumor-dependent angiogenesis.,  43  (13): [PMID:10891120] [10.1021/jm000037u]

2. Sun L, Li J, Bera H, Dolzhenko AV, Chiu GN, Chui WK..  (2013)  Fragment-based approach to the design of 5-chlorouracil-linked-pyrazolo[1,5-a][1,3,5]triazines as thymidine phosphorylase inhibitors.,  70  [PMID:24177367] [10.1016/j.ejmech.2013.10.022]

3. Bera H, Chigurupati S..  (2016)  Recent discovery of non-nucleobase thymidine phosphorylase inhibitors targeting cancer.,  124  [PMID:27783978] [10.1016/j.ejmech.2016.10.032]

Source

Source(1):

• Scientific Literature