JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

Home
Compounds
ALA3809913

4-(3-((2,6-Dimethylbenzyl)carbamoyl)-4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5 carboxamide

ID: ALA3809913

Chembl Id: CHEMBL3809913

PubChem CID: 77105902

Max Phase: Preclinical

Molecular Formula: C29H27FN6O3

Molecular Weight: 526.57

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(C)cccc3C)c2)NC(=O)N1

Standard InChI: InChI=1S/C29H27FN6O3/c1-15-5-4-6-16(2)22(15)14-31-27(37)21-12-18(7-9-23(21)30)26-25(17(3)33-29(39)35-26)28(38)34-20-8-10-24-19(11-20)13-32-36-24/h4-13,26H,14H2,1-3H3,(H,31,37)(H,32,36)(H,34,38)(H2,33,35,39)

Standard InChI Key: ISUFLCGFYQDRGM-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3809913
4-[3-[(2,6-dimethylphenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

Associated Targets(Human)

GRK2 Tchem G-protein coupled receptor kinase 2 (1019 Activities)

Discover Target: GRK2

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

GRK1 Tchem Rhodopsin kinase (359 Activities)

Discover Target: GRK1

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

GRK5 Tchem G protein-coupled receptor kinase 5 (1126 Activities)

Discover Target: GRK5

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

ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

Discover Target: ROCK1

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

Associated Targets(non-human)

Grk2 Beta-adrenergic receptor kinase 1 (13 Activities)

Discover Target: Grk2

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: 526.57	Molecular Weight (Monoisotopic): 526.2129	AlogP: 4.52	#Rotatable Bonds: 6
Polar Surface Area: 128.01	Molecular Species: NEUTRAL	HBA: 4	HBD: 5
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.98	CX Basic pKa: 1.71	CX LogP: 3.23	CX LogD: 3.23
Aromatic Rings: 4	Heavy Atoms: 39	QED Weighted: 0.25	Np Likeness Score: -1.71

References

1. Waldschmidt HV, Homan KT, Cruz-Rodríguez O, Cato MC, Waninger-Saroni J, Larimore KM, Cannavo A, Song J, Cheung JY, Kirchhoff PD, Koch WJ, Tesmer JJ, Larsen SD.. (2016) Structure-Based Design, Synthesis, and Biological Evaluation of Highly Selective and Potent G Protein-Coupled Receptor Kinase 2 Inhibitors., 59 (8): [PMID:27050625] [10.1021/acs.jmedchem.5b02000]

Source

Source(1):

Scientific Literature