2-(4-(3-(4-fluorobenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)-1,2,4-triazine-3,5(2H,4H)-dione

ID: ALA594025

Chembl Id: CHEMBL594025

Cas Number: 332926-04-2

PubChem CID: 10274474

Max Phase: Preclinical

Molecular Formula: C24H20FN3O4

Molecular Weight: 433.44

Molecule Type: Small molecule

Names and Identifiers

Synonyms: PF-00277343 | 332926-04-2|PF-00277343|UNII-9XZ07VI986|PF 00277343|9XZ07VI986|1,2,4-Triazine-3,5(2H,4H)-dione, 2-(4-(3-((4-fluorophenyl)methyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)-|CHEMBL594025|SCHEMBL1642033|BDBM50304781|AKOS040749166|PD161913|Q27273365|2-(4-(3-(4-fluorobenzyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)-1,2,4-triazine-3,5(2H,4H)-dione|2-[4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione

Canonical SMILES:  Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Cc2ccc(F)cc2)c1

Standard InChI:  InChI=1S/C24H20FN3O4/c1-14-9-19(28-24(31)27-22(30)13-26-28)10-15(2)23(14)32-20-7-8-21(29)17(12-20)11-16-3-5-18(25)6-4-16/h3-10,12-13,29H,11H2,1-2H3,(H,27,30,31)

Standard InChI Key:  HQXKNHQWCAXRDN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA594025

   1,2,4-Triazine-3,5(2H,4H)-dione, 2-(4-(3-((4-fluorophenyl)methyl)-4-hydroxyphenoxy)-3,5-dimethylphenyl)-

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: 433.44

Molecular Weight (Monoisotopic): 433.1438

AlogP: 3.77

#Rotatable Bonds: 5

Polar Surface Area: 97.21

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.33

CX Basic pKa: ┄

CX LogP: 5.51

CX LogD: 4.45

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -0.68

References

1. Li JJ, Mitchell LH, Dow RL..  (2010)  Thyroid receptor agonists for the treatment of androgenetic alopecia.,  20  (1): [PMID:19900809] [10.1016/j.bmcl.2009.10.109]

Source

Source(1):

• Scientific Literature