ID: ALA3229807

Max Phase: Preclinical

Molecular Formula: C13H18N2O6S

Molecular Weight: 330.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn([C@H]2C[C@H](O)[C@@H](CSCCC(=O)O)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C13H18N2O6S/c1-7-5-15(13(20)14-12(7)19)10-4-8(16)9(21-10)6-22-3-2-11(17)18/h5,8-10,16H,2-4,6H2,1H3,(H,17,18)(H,14,19,20)/t8-,9+,10+/m0/s1

Standard InChI Key:  PLJKSZDUSRLDNR-IVZWLZJFSA-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: 330.36

Molecular Weight (Monoisotopic): 330.0886

AlogP: -0.30

#Rotatable Bonds: 6

Polar Surface Area: 121.62

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.17

CX Basic pKa:

CX LogP: -0.03

CX LogD: -3.08

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: 0.33

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