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Compounds
ALA186097

8-(Butyl-ethyl-amino)-4-(2,6-dimethoxy-pyridin-3-yl)-6-methyl-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-2-one

ID: ALA186097

Chembl Id: CHEMBL186097

PubChem CID: 10363553

Max Phase: Preclinical

Molecular Formula: C21H29N5O3

Molecular Weight: 399.50

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(OC)nc1OC

Standard InChI: InChI=1S/C21H29N5O3/c1-6-8-11-25(7-2)16-12-14(3)22-20-19(16)23-17(27)13-26(20)15-9-10-18(28-4)24-21(15)29-5/h9-10,12H,6-8,11,13H2,1-5H3,(H,23,27)

Standard InChI Key: HVEZDGRGPISTDT-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA186097
8-[butyl(ethyl)amino]-4-(2,6-dimethoxypyridin-3-yl)-6-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one

Associated Targets(Human)

ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

Discover Target: ADORA3

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

CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

Discover Target: CNR1

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

AVPR1A Tclin Vasopressin V1 receptor (61 Activities)

Discover Target: AVPR1A

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

Associated Targets(non-human)

Crhr1 Corticotropin releasing factor receptor 1 (741 Activities)

Discover Target: Crhr1

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Crhr2 Corticotropin releasing factor receptor (165 Activities)

Discover Target: Crhr2

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: 399.50	Molecular Weight (Monoisotopic): 399.2270	AlogP: 3.52	#Rotatable Bonds: 8
Polar Surface Area: 79.82	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 12.66	CX Basic pKa: 7.09	CX LogP: 3.53	CX LogD: 3.36
Aromatic Rings: 2	Heavy Atoms: 29	QED Weighted: 0.73	Np Likeness Score: -1.14

References

1. Dzierba CD, Takvorian AG, Rafalski M, Kasireddy-Polam P, Wong H, Molski TF, Zhang G, Li YW, Lelas S, Peng Y, McElroy JF, Zaczek RC, Taub RA, Combs AP, Gilligan PJ, Trainor GL.. (2004) Synthesis, structure-activity relationships, and in vivo properties of 3,4-dihydro-1H-pyrido[2,3-b]pyrazin-2-ones as corticotropin-releasing factor-1 receptor antagonists., 47 (23): [PMID:15509177] [10.1021/jm049737f]
2. Dzierba CD, Tebben AJ, Wilde RG, Takvorian AG, Rafalski M, Kasireddy-Polam P, Klaczkiewicz JD, Pechulis AD, Davis AL, Sweet MP, Woo AM, Yang Z, Ebeltoft SM, Molski TF, Zhang G, Zaczek RC, Trainor GL, Combs AP, Gilligan PJ.. (2007) Dihydropyridopyrazinones and dihydropteridinones as corticotropin-releasing factor-1 receptor antagonists: structure-activity relationships and computational modeling., 50 (9): [PMID:17402721] [10.1021/jm0611410]

Source

Source(1):

Scientific Literature