5-methyl-7-(3-(trifluoromethyl)phenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[1,5-f][1,2,4]triazin-2-amine

ID: ALA520037

Chembl Id: CHEMBL520037

Cas Number: 774460-98-9

PubChem CID: 11328632

Max Phase: Preclinical

Molecular Formula: C22H20F3N5O3

Molecular Weight: 459.43

Molecule Type: Small molecule

Names and Identifiers

Synonyms: GW837331X | 774460-98-9|5-methyl-7-[3-(trifluoromethyl)phenyl]-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine|CID 11328632|GW837331X|CHEMBL520037|5-Methyl-7-(3-(trifluoromethyl)phenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine|SCHEMBL3996619|DTXSID30462516|HMS3303L13|HMS3305L23|BDBM50275752|NSC756403|NSC-756403|NCGC00242072-01|AB01092260-01|5-methyl-7-(3-(trifluoromethyl)phenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[1,5-f][1,2,4]triazin-2-amine

Canonical SMILES:  COc1cc(Nc2ncc3c(C)nc(-c4cccc(C(F)(F)F)c4)n3n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C22H20F3N5O3/c1-12-16-11-26-21(28-15-9-17(31-2)19(33-4)18(10-15)32-3)29-30(16)20(27-12)13-6-5-7-14(8-13)22(23,24)25/h5-11H,1-4H3,(H,28,29)

Standard InChI Key:  FGUYNCHKIOFPMS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA520037

   GW837331X

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: 459.43

Molecular Weight (Monoisotopic): 459.1518

AlogP: 4.89

#Rotatable Bonds: 6

Polar Surface Area: 82.80

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.07

CX Basic pKa: 3.09

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -1.22

References

1. Cheung M, Kuntz KW, Pobanz M, Salovich JM, Wilson BJ, Andrews CW, Shewchuk LM, Epperly AH, Hassler DF, Leesnitzer MA, Smith JL, Smith GK, Lansing TJ, Mook RA..  (2008)  Imidazo[5,1-f][1,2,4]triazin-2-amines as novel inhibitors of polo-like kinase 1.,  18  (23): [PMID:18929484] [10.1016/j.bmcl.2008.09.100]

2. PubChem BioAssay data set, 

3. Compounds: GSK PKIS; Assays: Nanosyn kinase panel,  [10.6019/CHEMBL1961873]

4. Compounds: GSK PKIS; Assays: UNC Frye lab,  [10.6019/CHEMBL2007661]

5. Data associated with the publication PLoS ONE, 8(3), e57888, (2013) PMID: 23505445. Compounds: GSK PKIS; Assays: NIH NCATS, 

6. Wells CI, Kapadia NR, Couñago RM, Drewry DH..  (2018)  In depth analysis of kinase cross screening data to identify chemical starting points for inhibition of the Nek family of kinases.,  9  (1): [PMID:30108900] [10.1039/C7MD00510E]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• GSK Published Kinase Inhibitor Set