2-Acetyl-8-(N,N-diacetylamino)-6-(4-methoxybenzyl)-3-methyl-7-oxo-3-p-tolyl-2,3-dihydro-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazine

ID: ALA2013094

PubChem CID: 70683230

Max Phase: Preclinical

Molecular Formula: C26H28N6O5

Molecular Weight: 504.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CC2=NN3C(=NN(C(C)=O)C3(C)c3ccc(C)cc3)N(N(C(C)=O)C(C)=O)C2=O)cc1

Standard InChI:  InChI=1S/C26H28N6O5/c1-16-7-11-21(12-8-16)26(5)31(19(4)35)28-25-30(29(17(2)33)18(3)34)24(36)23(27-32(25)26)15-20-9-13-22(37-6)14-10-20/h7-14H,15H2,1-6H3

Standard InChI Key:  SUTGDEMSFBZPQW-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2013094

   N-acetyl-N-[2-acetyl-6-[(4-methoxyphenyl)methyl]-3-methyl-3-(4-methylphenyl)-7-oxo-[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: 504.55

Molecular Weight (Monoisotopic): 504.2121

AlogP: 2.36

#Rotatable Bonds: 5

Polar Surface Area: 115.19

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.62

Np Likeness Score: -0.36

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