8-(N,N-Diacetylamino)-1',2-diacetyl-6-(4-methoxybenzyl)-2H-spiro[[1,2,4]triazolo[4,3-b][1,2,4]triazine-3,3'-indoline]-2',7(8H)-dione

ID: ALA2013102

PubChem CID: 57520695

Max Phase: Preclinical

Molecular Formula: C27H25N7O7

Molecular Weight: 559.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CC2=NN3C(=NN(C(C)=O)C34C(=O)N(C(C)=O)c3ccccc34)N(N(C(C)=O)C(C)=O)C2=O)cc1

Standard InChI:  InChI=1S/C27H25N7O7/c1-15(35)30-23-9-7-6-8-21(23)27(25(30)40)33(18(4)38)29-26-32(31(16(2)36)17(3)37)24(39)22(28-34(26)27)14-19-10-12-20(41-5)13-11-19/h6-13H,14H2,1-5H3

Standard InChI Key:  ZVINHJIRTCEJDM-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2013102

   N-acetyl-N-[1',2-diacetyl-6-[(4-methoxyphenyl)methyl]-2',7-dioxospiro[[1,2,4]triazolo[4,3-b][1,2,4]triazine-3,3'-indole]-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: 559.54

Molecular Weight (Monoisotopic): 559.1815

AlogP: 0.93

#Rotatable Bonds: 4

Polar Surface Area: 152.57

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.30

CX LogD: 1.30

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.54

Np Likeness Score: -0.34

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