ID: ALA1791152

Max Phase: Preclinical

Molecular Formula: C14H16N2O5S

Molecular Weight: 324.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)s1

Standard InChI:  InChI=1S/C14H16N2O5S/c1-7-2-3-11(22-7)8-5-16(14(20)15-13(8)19)12-4-9(18)10(6-17)21-12/h2-3,5,9-10,12,17-18H,4,6H2,1H3,(H,15,19,20)/t9-,10+,12+/m0/s1

Standard InChI Key:  VKQMRHFTBNLVND-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: 324.36

Molecular Weight (Monoisotopic): 324.0780

AlogP: 0.21

#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: 9.54

CX Basic pKa:

CX LogP: 0.71

CX LogD: 0.71

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: 0.18

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