ID: ALA3229796

Max Phase: Preclinical

Molecular Formula: C14H21N3O5

Molecular Weight: 311.34

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H21N3O5/c1-3-4-11(19)15-6-10-9(18)5-12(22-10)17-7-8(2)13(20)16-14(17)21/h7,9-10,12,18H,3-6H2,1-2H3,(H,15,19)(H,16,20,21)/t9-,10+,12+/m0/s1

Standard InChI Key:  IRXQJBFCKOMIEO-HOSYDEDBSA-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: 311.34

Molecular Weight (Monoisotopic): 311.1481

AlogP: -0.59

#Rotatable Bonds: 5

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: -0.26

CX LogD: -0.26

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: 0.24

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