5-(5-(4-((4-Methylpiperazin-1-yl)methyl)phenyl)-1H-pyrrolo-[2,3-b]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridine

ID: ALA2436977

Chembl Id: CHEMBL2436977

PubChem CID: 54765177

Max Phase: Preclinical

Molecular Formula: C26H26N6

Molecular Weight: 422.54

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cnc6[nH]ccc6c5)c4c3)cc2)CC1

Standard InChI:  InChI=1S/C26H26N6/c1-31-8-10-32(11-9-31)17-18-2-4-19(5-3-18)21-13-23-24(16-30-26(23)29-14-21)22-12-20-6-7-27-25(20)28-15-22/h2-7,12-16H,8-11,17H2,1H3,(H,27,28)(H,29,30)

Standard InChI Key:  GOTKZROZHBWZJH-UHFFFAOYSA-N

Associated Targets(Human)

LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6390 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasma (7708 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
INSR Tclin Insulin receptor (5558 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CHUK Tchem Inhibitor of nuclear factor kappa B kinase alpha subunit (3170 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IKBKB Tchem Inhibitor of nuclear factor kappa B kinase beta subunit (5554 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAP3K11 Tchem Mitogen-activated protein kinase kinase kinase 11 (808 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Map3k11 Mitogen-activated protein kinase kinase kinase 11 (9 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasma (6361 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Brain (4203 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 422.54Molecular Weight (Monoisotopic): 422.2219AlogP: 4.52#Rotatable Bonds: 4
Polar Surface Area: 63.84Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.14CX LogP: 3.55CX LogD: 2.74
Aromatic Rings: 5Heavy Atoms: 32QED Weighted: 0.45Np Likeness Score: -0.79

References

1. Goodfellow VS, Loweth CJ, Ravula SB, Wiemann T, Nguyen T, Xu Y, Todd DE, Sheppard D, Pollack S, Polesskaya O, Marker DF, Dewhurst S, Gelbard HA..  (2013)  Discovery, synthesis, and characterization of an orally bioavailable, brain penetrant inhibitor of mixed lineage kinase 3.,  56  (20): [PMID:24044867] [10.1021/jm401094t]

Source