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(4-((1-ethyl-1H-benzo[d]imidazol-2-yl)methyl)piperazin-1-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)methanone

ID: ALA4759194

Chembl Id: CHEMBL4759194

PubChem CID: 162658697

Max Phase: Preclinical

Molecular Formula: C21H28N6O

Molecular Weight: 380.50

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCn1c(CN2CCN(C(=O)c3c(C)nn(C)c3C)CC2)nc2ccccc21

Standard InChI: InChI=1S/C21H28N6O/c1-5-27-18-9-7-6-8-17(18)22-19(27)14-25-10-12-26(13-11-25)21(28)20-15(2)23-24(4)16(20)3/h6-9H,5,10-14H2,1-4H3

Standard InChI Key: PHUCKQUYOCBRGC-UHFFFAOYSA-N

FNTA Tclin Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit (4 Activities)

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

AFG3L2 Tbio AFG3-like protein 2 (2 Activities)

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

NMRAL1 Tbio NmrA-like family domain-containing protein 1 (3 Activities)

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

FNTB Tclin Protein farnesyltransferase beta subunit (120 Activities)

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

Human immunodeficiency virus 1 (70413 Activities)

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

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

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

Molecular Weight: 380.50	Molecular Weight (Monoisotopic): 380.2325	AlogP: 2.36	#Rotatable Bonds: 4
Polar Surface Area: 59.19	Molecular Species: NEUTRAL	HBA: 6	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 5.26	CX LogP: 1.54	CX LogD: 1.54
Aromatic Rings: 3	Heavy Atoms: 28	QED Weighted: 0.70	Np Likeness Score: -2.35

1. Bukhtiyarova M,Cook EM,Hancock PJ,Hruza AW,Shaw AW,Adam GC,Barnard RJO,McKenna PM,Holloway MK,Bell IM,Carroll S,Cornella-Taracido I,Cox CD,Kutchukian PS,Powell DA,Strickland C,Trotter BW,Tudor M,Wolkenberg S,Li J,Tellers DM. (2021) Discovery of an Anion-Dependent Farnesyltransferase Inhibitor from a Phenotypic Screen., 12 (1.0): [PMID:33488970] [10.1021/acsmedchemlett.0c00551]

Source(1):