ID: ALA411920

Max Phase: Preclinical

Molecular Formula: C14H19BrN4O4

Molecular Weight: 387.23

Molecule Type: Small molecule

Representations

Synonyms (1): 5-bromotubercidin
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@@]1(O)[C@@](C)(CO)O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@]1(C)O

Standard InChI:  InChI=1S/C14H19BrN4O4/c1-12(5-20)14(3,22)13(2,21)11(23-12)19-4-7(15)8-9(16)17-6-18-10(8)19/h4,6,11,20-22H,5H2,1-3H3,(H2,16,17,18)/t11-,12-,13+,14-/m1/s1

Standard InChI Key:  SNVPOIOYCXYLLM-YIYPIFLZSA-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: 387.23

Molecular Weight (Monoisotopic): 386.0590

AlogP: 0.56

#Rotatable Bonds: 2

Polar Surface Area: 126.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.18

CX Basic pKa: 5.77

CX LogP: 0.33

CX LogD: 0.32

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: 0.57

References

1. Brdar B, Reich E..  (2008)  Biochemical and biological properties of 5-bromotubercidin: differential effects on cellular DNA-directed and viral RNA-directed RNA synthesis.,  16  (3): [PMID:17977728] [10.1016/j.bmc.2007.10.054]

Source

Source(1):

• Scientific Literature