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Compounds
ALA489906

2-(4-(2-(4-fluorophenyl)-3-(pyrimidin-4-yl)-1H-indol-6-yl)piperidin-1-yl)ethanol

ID: ALA489906

Chembl Id: CHEMBL489906

PubChem CID: 44565045

Max Phase: Preclinical

Molecular Formula: C25H25FN4O

Molecular Weight: 416.50

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: OCCN1CCC(c2ccc3c(-c4ccncn4)c(-c4ccc(F)cc4)[nH]c3c2)CC1

Standard InChI: InChI=1S/C25H25FN4O/c26-20-4-1-18(2-5-20)25-24(22-7-10-27-16-28-22)21-6-3-19(15-23(21)29-25)17-8-11-30(12-9-17)13-14-31/h1-7,10,15-17,29,31H,8-9,11-14H2

Standard InChI Key: BCYXFERZFSAFEC-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA489906
2-(4-(2-(4-fluorophenyl)-3-(pyrimidin-4-yl)-1H-indol-6-yl)piperidin-1-yl)ethanol

Associated Targets(non-human)

PKG cGMP-dependent protein kinase (275 Activities)

Discover Target: PKG

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

Eimeria tenella (990 Activities)

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

Eimeria acervulina (464 Activities)

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

Eimeria mitis (216 Activities)

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

Eimeria maxima (199 Activities)

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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: 416.50	Molecular Weight (Monoisotopic): 416.2012	AlogP: 4.60	#Rotatable Bonds: 5
Polar Surface Area: 65.04	Molecular Species: BASE	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.88	CX Basic pKa: 8.99	CX LogP: 3.69	CX LogD: 2.09
Aromatic Rings: 4	Heavy Atoms: 31	QED Weighted: 0.50	Np Likeness Score: -0.79

References

1. Scribner A, Moore JA, Ouvry G, Fisher M, Wyvratt M, Leavitt P, Liberator P, Gurnett A, Brown C, Mathew J, Thompson D, Schmatz D, Biftu T.. (2009) Synthesis and biological activity of anticoccidial agents: 2,3-diarylindoles., 19 (5): [PMID:19195883] [10.1016/j.bmcl.2009.01.001]

Source

Source(1):

Scientific Literature