N-(4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-4-(pyridin-4-yl)pyrimidin-2-amine

ID: ALA5316225

Max Phase: Preclinical

Molecular Formula: C37H50O16

Molecular Weight: 750.79

This compound is not in our inventory system

Associated Items:

Bioactivity Summary Target Summary Assay Summary

名前と識別子

Canonical SMILES: C[C@@H]1[C@@H](C)[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1C

Standard InChI: InChI=1S/C37H50O16/c1-18-19(2)21(4)50-34(20(18)3)53-32-30(44)35(47-12-11-23-6-9-25(40)27(42)14-23)51-28(15-48-36-33(45)37(46,16-38)17-49-36)31(32)52-29(43)10-7-22-5-8-24(39)26(41)13-22/h5-10,13-14,18-21,28,30-36,38-42,44-46H,11-12,15-17H2,1-4H3/b10-7+/t18-,19-,20-,21+,28-,30-,31-,32-,33+,34+,35-,36-,37-/m1/s1

Standard InChI Key: OBJQKPXLHQUYSF-GMDSVFOVSA-N

Molfile:

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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	Topical: No	First In Class: No	Black Box: No
Chirality: No	在庫状況: No	Prodrug: No

Molecular Weight: 750.79	Molecular Weight (Monoisotopic): 750.3099	AlogP: 1.27	#Rotatable Bonds: 13
Polar Surface Area: 243.52	Molecular Species: NEUTRAL	HBA: 16	HBD: 8
#RO5 Violations: 3	HBA (Lipinski): 16	HBD (Lipinski): 8	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.01	CX Basic pKa: ┄	CX LogP: 3.36	CX LogD: 3.35
Aromatic Rings: 2	Heavy Atoms: 53	QED Weighted: 0.08	Np Likeness Score: 1.80

N-(4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-4-(pyridin-4-yl)pyrimidin-2-amine

名前と識別子

Alternative Forms

関連ターゲット（人間）

関連ターゲット（非人間）

Molecule Features

Drug Indications

作用メカニズム

Calculated Properties

参考文献

Source

1. Wlodarchak N, Feltenberger JB, Ye Z, Beczkiewicz J, Procknow R, Yan G, King TM, Golden JE, Striker R.. (2021) Engineering Selectivity for Reduced Toxicity of Bacterial Kinase Inhibitors Using Structure-Guided Medicinal Chemistry., 12 (2.0): [PMID:35035774] [10.1021/acsmedchemlett.0c00580]
2. Lopes JPB, Silva L, Lüdtke DS.. (2021) An overview on the synthesis of carbohydrate-based molecules with biological activity related to neurodegenerative diseases., 12 (12.0): [PMID:35028560] [10.1039/D1MD00217A]