ID: ALA3229808

Max Phase: Preclinical

Molecular Formula: C14H20N2O6S

Molecular Weight: 344.39

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H20N2O6S/c1-8-6-16(14(21)15-13(8)20)11-5-9(17)10(22-11)7-23-4-2-3-12(18)19/h6,9-11,17H,2-5,7H2,1H3,(H,18,19)(H,15,20,21)/t9-,10+,11+/m0/s1

Standard InChI Key:  IXSIKDDFZIUVQL-HBNTYKKESA-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: 344.39

Molecular Weight (Monoisotopic): 344.1042

AlogP: 0.09

#Rotatable Bonds: 7

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: 4.29

CX Basic pKa:

CX LogP: 0.26

CX LogD: -2.71

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: 0.37

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