2-Acetyl-8-(N,N-diacetylamino)-6-benzyl-7-oxo-3-phenyl-2,3-dihydro-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazine

ID: ALA2013091

PubChem CID: 70695838

Max Phase: Preclinical

Molecular Formula: C23H22N6O4

Molecular Weight: 446.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N1N=C2N(N=C(Cc3ccccc3)C(=O)N2N(C(C)=O)C(C)=O)C1c1ccccc1

Standard InChI:  InChI=1S/C23H22N6O4/c1-15(30)26-21(19-12-8-5-9-13-19)27-23(25-26)29(28(16(2)31)17(3)32)22(33)20(24-27)14-18-10-6-4-7-11-18/h4-13,21H,14H2,1-3H3

Standard InChI Key:  RPSOUVHBNHLMGM-UHFFFAOYSA-N

Molfile:  

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   18.2716   -1.6887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9160   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7711   -2.6691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0594   -3.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0594   -3.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3436   -2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4870   -3.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4870   -3.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2029   -2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5814   -1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9939   -0.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2013091

   N-acetyl-N-(2-acetyl-6-benzyl-7-oxo-3-phenyl-3H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide

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

Calculated Properties

Molecular Weight: 446.47

Molecular Weight (Monoisotopic): 446.1703

AlogP: 1.87

#Rotatable Bonds: 4

Polar Surface Area: 105.96

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.71

Np Likeness Score: -0.49

References

1. El Massry AM, Asal AM, Khattab SN, Haiba NS, Awney HA, Helmy M, Langer V, Amer A..  (2012)  Synthesis and structure elucidation of novel fused 1,2,4-triazine derivatives as potent inhibitors targeting CYP1A1 activity.,  20  (8): [PMID:22414679] [10.1016/j.bmc.2012.02.041]

Source

Source(1):

• Scientific Literature