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Compounds
ALA2436979

1-(1H-Indol-5-yl)-6-(3,4,5-trimethoxyphenyl)-1H-imidazo-[4,5-b]pyrazin-2(3H)-one

ID: ALA2436979

Chembl Id: CHEMBL2436979

PubChem CID: 46234666

Max Phase: Preclinical

Molecular Formula: C22H19N5O4

Molecular Weight: 417.43

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc(-c2cnc3[nH]c(=O)n(-c4ccc5[nH]ccc5c4)c3n2)cc(OC)c1OC

Standard InChI: InChI=1S/C22H19N5O4/c1-29-17-9-13(10-18(30-2)19(17)31-3)16-11-24-20-21(25-16)27(22(28)26-20)14-4-5-15-12(8-14)6-7-23-15/h4-11,23H,1-3H3,(H,24,26,28)

Standard InChI Key: NMMATNQHSAAIGY-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA2436979
1-(1H-indol-5-yl)-6-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2(3H)-one

Associated Targets(Human)

MAP3K11 Tchem Mitogen-activated protein kinase kinase kinase 11 (808 Activities)

Discover Target: MAP3K11

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

LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6390 Activities)

Discover Target: LRRK2

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

FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)

Discover Target: FLT3

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

Associated Targets(non-human)

Map3k11 Mitogen-activated protein kinase kinase kinase 11 (9 Activities)

Discover Target: Map3k11

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: 417.43	Molecular Weight (Monoisotopic): 417.1437	AlogP: 3.28	#Rotatable Bonds: 5
Polar Surface Area: 107.05	Molecular Species: NEUTRAL	HBA: 7	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 9	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.04	CX Basic pKa: ┄	CX LogP: 3.26	CX LogD: 3.26
Aromatic Rings: 5	Heavy Atoms: 31	QED Weighted: 0.45	Np Likeness Score: -0.80

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

Source(1):

Scientific Literature