ID: ALA365729

Max Phase: Preclinical

Molecular Formula: C11H10N4O

Molecular Weight: 214.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2c(c1)nnn1c(=O)cc(C)n21

Standard InChI:  InChI=1S/C11H10N4O/c1-7-3-4-10-9(5-7)12-13-15-11(16)6-8(2)14(10)15/h3-6H,1-2H3

Standard InChI Key:  MSOGRCKQPOHWLL-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: 214.23

Molecular Weight (Monoisotopic): 214.0855

AlogP: 0.96

#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: 0.39

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.56

Np Likeness Score: -1.70

References

1. Almerico AM, Mingoia F, Diana P, Barraja P, Lauria A, Montalbano A, Cirrincione G, Dattolo G..  (2005)  1-Methyl-3H-pyrazolo[1,2-a]benzo[1,2,3,4]tetrazin-3-ones. Design, synthesis, and biological activity of new antitumor agents.,  48  (8): [PMID:15828824] [10.1021/jm049075u]

2. 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