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rac-8-[Cyclopropyl(1H-imidazol-1-yl)methyl]-1,2,5,6-tetrahydropyrrolo[3,2,1-ij]quinolin-4-one

ID: ALA2163639

Chembl Id: CHEMBL2163639

PubChem CID: 58255382

Max Phase: Preclinical

Molecular Formula: C18H19N3O

Molecular Weight: 293.37

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C1CCc2cc(C(C3CC3)n3ccnc3)cc3c2N1CC3

Standard InChI: InChI=1S/C18H19N3O/c22-16-4-3-13-9-15(10-14-5-7-21(16)18(13)14)17(12-1-2-12)20-8-6-19-11-20/h6,8-12,17H,1-5,7H2

Standard InChI Key: CPGZFWITSZFDAF-UHFFFAOYSA-N

Parent:

ALA2163639
6-[Cyclopropyl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

CYP17A1 Tclin Cytochrome P450 17A1 (3627 Activities)

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

CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)

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

CYP11B2 Tchem Cytochrome P450 11B2 (2325 Activities)

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

CYP11B1 Tclin Cytochrome P450 11B1 (1750 Activities)

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

Cyp11b1 Cytochrome P450 11B1 (49 Activities)

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

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 293.37	Molecular Weight (Monoisotopic): 293.1528	AlogP: 2.72	#Rotatable Bonds: 3
Polar Surface Area: 38.13	Molecular Species: NEUTRAL	HBA: 3	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 6.42	CX LogP: 2.09	CX LogD: 2.06
Aromatic Rings: 2	Heavy Atoms: 22	QED Weighted: 0.87	Np Likeness Score: -0.85

1. Yin L, Lucas S, Maurer F, Kazmaier U, Hu Q, Hartmann RW.. (2012) Novel imidazol-1-ylmethyl substituted 1,2,5,6-tetrahydropyrrolo[3,2,1-ij]quinolin-4-ones as potent and selective CYP11B1 inhibitors for the treatment of Cushing's syndrome., 55 (14): [PMID:22788843] [10.1021/jm3003872]
2. Yin L, Lucas S, Maurer F, Kazmaier U, Hu Q, Hartmann RW.. (2012) Novel imidazol-1-ylmethyl substituted 1,2,5,6-tetrahydropyrrolo[3,2,1-ij]quinolin-4-ones as potent and selective CYP11B1 inhibitors for the treatment of Cushing's syndrome., 55 (14): [PMID:22788843] [10.1021/jm3003872]
3. Yin L, Lucas S, Maurer F, Kazmaier U, Hu Q, Hartmann RW.. (2012) Novel imidazol-1-ylmethyl substituted 1,2,5,6-tetrahydropyrrolo[3,2,1-ij]quinolin-4-ones as potent and selective CYP11B1 inhibitors for the treatment of Cushing's syndrome., 55 (14): [PMID:22788843] [10.1021/jm3003872]
4. Yin L, Hu Q, Hartmann RW.. (2013) Tetrahydropyrroloquinolinone type dual inhibitors of aromatase/aldosterone synthase as a novel strategy for breast cancer patients with elevated cardiovascular risks., 56 (2): [PMID:23281812] [10.1021/jm301408t]

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