ID: ALA1791157

Max Phase: Preclinical

Molecular Formula: C13H14N2O5S

Molecular Weight: 310.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccsc1

Standard InChI:  InChI=1S/C13H14N2O5S/c16-5-10-9(17)3-11(20-10)15-4-8(7-1-2-21-6-7)12(18)14-13(15)19/h1-2,4,6,9-11,16-17H,3,5H2,(H,14,18,19)/t9-,10+,11+/m0/s1

Standard InChI Key:  PUZHIJNFHYHTSN-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: 310.33

Molecular Weight (Monoisotopic): 310.0623

AlogP: -0.09

#Rotatable Bonds: 3

Polar Surface Area: 104.55

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.57

CX Basic pKa:

CX LogP: -0.07

CX LogD: -0.07

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -0.01

References

1. De Winter H, Herdewijn P..  (1996)  Understanding the binding of 5-substituted 2'-deoxyuridine substrates to thymidine kinase of herpes simplex virus type-1.,  39  (24): [PMID:8941385] [10.1021/jm960278v]

2. Wigerinck P, Kerremans L, Claes P, Snoeck R, Maudgal P, De Clercq E, Herdewijn P..  (1993)  Synthesis and antiviral activity of 5-thien-2-yl-2'-deoxyuridine analogues.,  36  (5): [PMID:8388474] [10.1021/jm00057a003]

Source

Source(1):

• Scientific Literature