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Compounds
ALA3234572

(R)-N-(2-(6-Cyanopyridin-3-yl)ethyl)-1-(6-(piperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl)piperidine-3-carboxamide

ID: ALA3234572

Chembl Id: CHEMBL3234572

PubChem CID: 90654591

Max Phase: Preclinical

Molecular Formula: C23H27F3N8O

Molecular Weight: 488.52

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3cc(N4CCNCC4)nc(C(F)(F)F)n3)C2)cn1

Standard InChI: InChI=1S/C23H27F3N8O/c24-23(25,26)22-31-19(33-10-7-28-8-11-33)12-20(32-22)34-9-1-2-17(15-34)21(35)29-6-5-16-3-4-18(13-27)30-14-16/h3-4,12,14,17,28H,1-2,5-11,15H2,(H,29,35)/t17-/m1/s1

Standard InChI Key: YNLLKLRKSASFQV-QGZVFWFLSA-N

Alternative Forms

Parent:

ALA3234572
(3R)-N-[2-(6-cyanopyridin-3-yl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide

Associated Targets(Human)

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

ERG Tbio Transcriptional regulator ERG (5589 Activities)

Discover Target: ERG

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

GPBAR1 Tchem G-protein coupled bile acid receptor 1 (1723 Activities)

Discover Target: GPBAR1

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

Associated Targets(non-human)

Gpbar1 G-protein coupled bile acid receptor 1 (577 Activities)

Discover Target: Gpbar1

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

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 488.52	Molecular Weight (Monoisotopic): 488.2260	AlogP: 1.75	#Rotatable Bonds: 6
Polar Surface Area: 110.07	Molecular Species: BASE	HBA: 8	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 9	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.75	CX LogP: 3.35	CX LogD: 1.98
Aromatic Rings: 2	Heavy Atoms: 35	QED Weighted: 0.63	Np Likeness Score: -1.64

References

1. Phillips DP, Gao W, Yang Y, Zhang G, Lerario IK, Lau TL, Jiang J, Wang X, Nguyen DG, Bhat BG, Trotter C, Sullivan H, Welzel G, Landry J, Chen Y, Joseph SB, Li C, Gordon WP, Richmond W, Johnson K, Bretz A, Bursulaya B, Pan S, McNamara P, Seidel HM.. (2014) Discovery of trifluoromethyl(pyrimidin-2-yl)azetidine-2-carboxamides as potent, orally bioavailable TGR5 (GPBAR1) agonists: structure-activity relationships, lead optimization, and chronic in vivo efficacy., 57 (8): [PMID:24666203] [10.1021/jm401731q]

Source

Source(1):

Scientific Literature