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Compounds
ALA1367319

SID856038

ID: ALA1367319

Chembl Id: CHEMBL1367319

PubChem CID: 657426

Max Phase: Preclinical

Molecular Formula: C12H15N3O2

Molecular Weight: 233.27

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(c1ccco1)C12CN3CN(CN(C3)C1)C2

Standard InChI: InChI=1S/C12H15N3O2/c16-11(10-2-1-3-17-10)12-4-13-7-14(5-12)9-15(6-12)8-13/h1-3H,4-9H2

Standard InChI Key: CKTKQIYIBIHXME-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1367319
Furan-2-yl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone

Associated Targets(Human)

HTT Tchem Huntingtin (19182 Activities)

Discover Target: HTT

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

NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)

Discover Target: NFE2L2

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

Discover Target: MBNL1

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

Associated Targets(non-human)

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

hemO Biliverdin-producing heme oxygenase (120 Activities)

Discover Target: hemO

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

pigA Heme oxygenase (252 Activities)

Discover Target: pigA

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

Pseudomonas aeruginosa (123386 Activities)

Explore this target

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: 233.27	Molecular Weight (Monoisotopic): 233.1164	AlogP: 0.27	#Rotatable Bonds: 2
Polar Surface Area: 39.93	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 2.70	CX LogP: 0.49	CX LogD: 0.49
Aromatic Rings: 1	Heavy Atoms: 17	QED Weighted: 0.69	Np Likeness Score: -0.35

References

1. PubChem BioAssay data set,
2. (2013) Heme oxygenase inhibitors, screening methods for heme oxygenase inhibitors and methods of use of heme oxygenase inhibitors for antimicrobial therapy,

Source

Source(2):