3-Adamantan-1-yl-6-cyclopropylmethyl-1-(4,4,4-trifluoro-butyl)-1H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

ID: ALA1096282

PubChem CID: 46886685

Max Phase: Preclinical

Molecular Formula: C23H28F3N5O2

Molecular Weight: 463.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1nc2n(CCCC(F)(F)F)nc(C34CC5CC(CC(C5)C3)C4)nc-2c(=O)n1CC1CC1

Standard InChI:  InChI=1S/C23H28F3N5O2/c24-23(25,26)4-1-5-31-18-17(19(32)30(21(33)28-18)12-13-2-3-13)27-20(29-31)22-9-14-6-15(10-22)8-16(7-14)11-22/h13-16H,1-12H2

Standard InChI Key:  OYFUHLHTUCGAIY-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1096282

   3-(1-Adamantyl)-6-(cyclopropylmethyl)-1-(4,4,4-trifluorobutyl)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: 463.50

Molecular Weight (Monoisotopic): 463.2195

AlogP: 3.52

#Rotatable Bonds: 6

Polar Surface Area: 82.67

Molecular Species: ┄

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.65

Np Likeness Score: -0.92

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