ID: ALA3143485

Max Phase: Preclinical

Molecular Formula: C17H20N2O5

Molecular Weight: 332.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(Cc2ccccc2)c1=O

Standard InChI:  InChI=1S/C17H20N2O5/c1-11-8-18(15-7-13(21)14(10-20)24-15)17(23)19(16(11)22)9-12-5-3-2-4-6-12/h2-6,8,13-15,20-21H,7,9-10H2,1H3/t13-,14+,15+/m0/s1

Standard InChI Key:  DBCHBEREBCGAIN-RRFJBIMHSA-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: 332.36

Molecular Weight (Monoisotopic): 332.1372

AlogP: 0.01

#Rotatable Bonds: 4

Polar Surface Area: 93.69

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.89

CX Basic pKa:

CX LogP: 0.83

CX LogD: 0.83

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.82

Np Likeness Score: 0.27

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, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays