1-(2-cyclohexylethyl)-6-methyl-3-(3-(trifluoromethoxy)phenyl)pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione

ID: ALA1098624

PubChem CID: 46886667

Max Phase: Preclinical

Molecular Formula: C21H22F3N5O3

Molecular Weight: 449.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)nc2n(CCC3CCCCC3)nc(-c3cccc(OC(F)(F)F)c3)nc-2c1=O

Standard InChI:  InChI=1S/C21H22F3N5O3/c1-28-19(30)16-18(26-20(28)31)29(11-10-13-6-3-2-4-7-13)27-17(25-16)14-8-5-9-15(12-14)32-21(22,23)24/h5,8-9,12-13H,2-4,6-7,10-11H2,1H3

Standard InChI Key:  ZXFZKIMZCQLPOW-UHFFFAOYSA-N

Molfile:  

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   -4.4821   -0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1098624

   1-(2-Cyclohexylethyl)-6-methyl-3-[3-(trifluoromethoxy)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione

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: 449.43

Molecular Weight (Monoisotopic): 449.1675

AlogP: 3.37

#Rotatable Bonds: 5

Polar Surface Area: 91.90

Molecular Species: ┄

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -1.08

References

1. Zhou Y, Liu G, Chen J, Reddy PS, Yoon IS, Zhang M, Zhang B, Barber JR, Ng SC..  (2009)  Pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione derivatives: their cytoprotection effect from rotenone toxicity and preliminary DMPK properties.,  19  (21): [PMID:19786349] [10.1016/j.bmcl.2009.09.021]

Source

Source(1):

• Scientific Literature