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N,N-dimethyl-1-(3-(4-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl)methanamine

ID: ALA1090670

Chembl Id: CHEMBL1090670

PubChem CID: 46885676

Max Phase: Preclinical

Molecular Formula: C20H21N5

Molecular Weight: 331.42

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)ccnc3[nH]2)c1

Standard InChI: InChI=1S/C20H21N5/c1-24(2)12-14-5-4-6-15(9-14)19-10-18-17(7-8-21-20(18)23-19)16-11-22-25(3)13-16/h4-11,13H,12H2,1-3H3,(H,21,23)

Standard InChI Key: MENIKIFJGYYVNI-UHFFFAOYSA-N

Parent:

ALA1090670
N,N-dimethyl-1-(3-(4-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl)methanamine

AURKA Tchem Aurora kinase A/Targeting protein for Xklp2 (24 Activities)

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

AURKB Tchem Aurora kinase B/Inner centromere protein (233 Activities)

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

AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)

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

A549 (127892 Activities)

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: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

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: 331.42	Molecular Weight (Monoisotopic): 331.1797	AlogP: 3.69	#Rotatable Bonds: 4
Polar Surface Area: 49.74	Molecular Species: BASE	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.90	CX Basic pKa: 9.02	CX LogP: 2.81	CX LogD: 1.18
Aromatic Rings: 4	Heavy Atoms: 25	QED Weighted: 0.62	Np Likeness Score: -1.39

1. Medina JR, Grant SW, Axten JM, Miller WH, Donatelli CA, Hardwicke MA, Oleykowski CA, Liao Q, Plant R, Xiang H.. (2010) Discovery of a new series of Aurora inhibitors through truncation of GSK1070916., 20 (8): [PMID:20335034] [10.1016/j.bmcl.2010.02.091]

Source(1):