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 available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Associated Targets(Human)

CDK2 Tchem Cyclin-dependent kinase 2/cyclin A (2220 Activities)

Discover Target: CDK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THP-1 (11052 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

pknB Serine/threonine-protein kinase pknB (356 Activities)

Discover Target: pknB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mycobacterium tuberculosis (203094 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

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

References

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]

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

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source