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1-methyl-2-(4-(piperazin-1-yl)phenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

ID: ALA4094627

Chembl Id: CHEMBL4094627

PubChem CID: 131704452

Max Phase: Preclinical

Molecular Formula: C19H19N5

Molecular Weight: 317.40

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cn1c(-c2ccc(N3CCNCC3)cc2)cc2c(C#N)ccnc21

Standard InChI: InChI=1S/C19H19N5/c1-23-18(12-17-15(13-20)6-7-22-19(17)23)14-2-4-16(5-3-14)24-10-8-21-9-11-24/h2-7,12,21H,8-11H2,1H3

Standard InChI Key: UAVOZSIHGYSYEZ-UHFFFAOYSA-N

PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)

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

CDK9 Tchem Cyclin-dependent kinase 9 (2495 Activities)

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

CDC7 Tchem Cell division cycle 7-related protein kinase (1385 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: 317.40	Molecular Weight (Monoisotopic): 317.1640	AlogP: 2.52	#Rotatable Bonds: 2
Polar Surface Area: 56.88	Molecular Species: BASE	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.88	CX LogP: 2.44	CX LogD: 0.95
Aromatic Rings: 3	Heavy Atoms: 24	QED Weighted: 0.79	Np Likeness Score: -1.06

1. Barberis C, Moorcroft N, Arendt C, Levit M, Moreno-Mazza S, Batchelor J, Mechin I, Majid T.. (2017) Discovery of N-substituted 7-azaindoles as PIM1 kinase inhibitors - Part I., 27 (20): [PMID:28947155] [10.1016/j.bmcl.2017.08.069]

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