ID: ALA5219564

Max Phase: Preclinical

Molecular Formula: C13H17FN6

Molecular Weight: 276.32

Representations

Canonical SMILES:  Cc1nc(NC(=N)NCCCN)nc2cc(F)ccc12

Standard InChI:  InChI=1S/C13H17FN6/c1-8-10-4-3-9(14)7-11(10)19-13(18-8)20-12(16)17-6-2-5-15/h3-4,7H,2,5-6,15H2,1H3,(H3,16,17,18,19,20)

Standard InChI Key:  ZZYQGWNOIDSVJI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 276.32

Molecular Weight (Monoisotopic): 276.1499

AlogP: 1.36

#Rotatable Bonds: 4

Polar Surface Area: 99.71

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.28

CX LogP: 0.89

CX LogD: -1.42

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.38

Np Likeness Score: -1.23

References

1. Morrill C, Friesen WJ, Babu S, Baiazitov RY, Du W, Karloff DB, Lee CS, Moon YC, Ren H, Sierra J, Tomizawa Y, Vazirani P, Welch EM, Xue X, Zhuo J..  (2022)  Guanidino quinazolines and pyrimidines promote readthrough of premature termination codons in cells with native nonsense mutations.,  76  [PMID:36150638] [10.1016/j.bmcl.2022.128989]

Source

Source(1):

• Scientific Literature