ID: ALA2368961

Max Phase: Preclinical

Molecular Formula: C12H12BrN3O6

Molecular Weight: 374.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cc(Br)no1

Standard InChI:  InChI=1S/C12H12BrN3O6/c13-9-2-7(22-15-9)5-3-16(12(20)14-11(5)19)10-1-6(18)8(4-17)21-10/h2-3,6,8,10,17-18H,1,4H2,(H,14,19,20)/t6-,8+,10+/m0/s1

Standard InChI Key:  YRCHLXHSNHGYIQ-SKWCMTHISA-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: 374.15

Molecular Weight (Monoisotopic): 372.9909

AlogP: -0.41

#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: 9.64

CX Basic pKa:

CX LogP: -0.59

CX LogD: -0.59

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: 0.22

References

1. Wigerinck P, Snoeck R, Claes P, De Clercq E, Herdewijn P..  (1991)  Synthesis and antiviral activity of 5-heteroaryl-substituted 2'-deoxyuridines.,  34  (6): [PMID:2061920] [10.1021/jm00110a003]

2. 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]

Source

Source(1):

• Scientific Literature