ID: ALA3229809

Max Phase: Preclinical

Molecular Formula: C12H18N2O5S

Molecular Weight: 302.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[S+]([O-])C[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O

Standard InChI:  InChI=1S/C12H18N2O5S/c1-3-20(18)6-9-8(15)4-10(19-9)14-5-7(2)11(16)13-12(14)17/h5,8-10,15H,3-4,6H2,1-2H3,(H,13,16,17)/t8-,9+,10+,20?/m0/s1

Standard InChI Key:  MPJQLRBTVRAESZ-GBXNUJHISA-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: 302.35

Molecular Weight (Monoisotopic): 302.0936

AlogP: -0.74

#Rotatable Bonds: 4

Polar Surface Area: 107.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.96

CX Basic pKa:

CX LogP: -1.35

CX LogD: -1.35

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.71

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