ID: ALA2391402

Max Phase: Preclinical

Molecular Formula: C11H7F3N4O

Molecular Weight: 268.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(=O)n2nnc3cc(C(F)(F)F)ccc3n12

Standard InChI:  InChI=1S/C11H7F3N4O/c1-6-4-10(19)18-16-15-8-5-7(11(12,13)14)2-3-9(8)17(6)18/h2-5H,1H3

Standard InChI Key:  IWGKBXMVZPKMAG-UHFFFAOYSA-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: 268.20

Molecular Weight (Monoisotopic): 268.0572

AlogP: 1.67

#Rotatable Bonds: 0

Polar Surface Area: 51.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.62

Np Likeness Score: -1.80

References

1. Mingoia F, Di Sano C, Di Blasi F, Fazzari M, Martorana A, Almerico AM, Lauria A..  (2013)  Exploring the anticancer potential of pyrazolo[1,2-a]benzo[1,2,3,4]tetrazin-3-one derivatives: the effect on apoptosis induction, cell cycle and proliferation.,  64  [PMID:23644217] [10.1016/j.ejmech.2013.03.046]

Source

Source(1):

• Scientific Literature