ID: ALA1234242

Max Phase: Preclinical

Molecular Formula: C10H15N3O4

Molecular Weight: 241.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N

Standard InChI:  InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1

Standard InChI Key:  LUCHPKXVUGJYGU-XLPZGREQSA-N

Molecule Features

Natural Product: Yes

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: 241.25

Molecular Weight (Monoisotopic): 241.1063

AlogP: -1.23

#Rotatable Bonds: 2

Polar Surface Area: 110.60

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.89

CX Basic pKa:

CX LogP: -1.50

CX LogD: -1.50

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.60

Np Likeness Score: 1.10

References

1. Hampton A, Chawla RR, Kappler F..  (1982)  Species- or isozyme-specific enzyme inhibitors. 5. Differential effects of thymidine substituents on affinity for rat thymidine kinase isozymes.,  25  (6): [PMID:7097717] [10.1021/jm00348a007]

2. PubChem BioAssay data set, 

3. Marholz LJ,Wang W,Zheng Y,Wang X.  (2016)  A Fluorescence Polarization Biophysical Assay for the Naegleria DNA Hydroxylase Tet1.,  7  (2.0): [PMID:27980707] [10.1021/acsmedchemlett.5b00366]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays