ID: ALA345155

Max Phase: Preclinical

Molecular Formula: C12H17N3O5

Molecular Weight: 283.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O

Standard InChI:  InChI=1S/C12H17N3O5/c1-6-5-15(12(19)14-11(6)18)10-3-8(17)9(20-10)4-13-7(2)16/h5,8-10,17H,3-4H2,1-2H3,(H,13,16)(H,14,18,19)

Standard InChI Key:  LZNCDIRWZZLADL-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: 283.28

Molecular Weight (Monoisotopic): 283.1168

AlogP: -1.37

#Rotatable Bonds: 3

Polar Surface Area: 113.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.96

CX Basic pKa:

CX LogP: -1.41

CX LogD: -1.41

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: 0.45

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]

Source

Source(1):

• Scientific Literature