ID: ALA1791154

Max Phase: Preclinical

Molecular Formula: C12H13N3O6

Molecular Weight: 295.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccno1

Standard InChI:  InChI=1S/C12H13N3O6/c16-5-9-7(17)3-10(20-9)15-4-6(8-1-2-13-21-8)11(18)14-12(15)19/h1-2,4,7,9-10,16-17H,3,5H2,(H,14,18,19)/t7-,9+,10+/m0/s1

Standard InChI Key:  KPQSIUAPOSYYJU-FXBDTBDDSA-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: 295.25

Molecular Weight (Monoisotopic): 295.0804

AlogP: -1.17

#Rotatable Bonds: 3

Polar Surface Area: 130.58

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.49

CX Basic pKa:

CX LogP: -1.56

CX LogD: -1.57

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.65

Np Likeness Score: 0.25

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