ID: ALA3229799

Max Phase: Preclinical

Molecular Formula: C14H23N3O4

Molecular Weight: 297.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCNC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O

Standard InChI:  InChI=1S/C14H23N3O4/c1-3-4-5-15-7-11-10(18)6-12(21-11)17-8-9(2)13(19)16-14(17)20/h8,10-12,15,18H,3-7H2,1-2H3,(H,16,19,20)/t10-,11+,12+/m0/s1

Standard InChI Key:  NOKNOLDMIBWTAS-QJPTWQEYSA-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: 297.36

Molecular Weight (Monoisotopic): 297.1689

AlogP: -0.12

#Rotatable Bonds: 6

Polar Surface Area: 96.35

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.12

CX Basic pKa: 9.46

CX LogP: 0.06

CX LogD: -1.65

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.64

Np Likeness Score: 0.57

References

1. Hampton A, Kappler F, Chawla RR..  (1979)  Design of species- or isozyme-specific enzyme inhibitors. 1. Effect of thymidine substituents on affinity for the thymidine site of hamster cytoplasmic thymidine kinase.,  22  (6): [PMID:458818] [10.1021/jm00192a005]

2. Hampton A, Kappler F, Chawla RR..  (1979)  Design of species- or isozyme-specific enzyme inhibitors. 2. Differences between a bacterial and a mammalian thymidine kinase in the effect of thymidine substituents on affinity for the thymidine site.,  22  (12): [PMID:395303] [10.1021/jm00198a017]

Source

Source(1):

• Scientific Literature