azepan-1-yl(4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)methanone

Names and Identifiers

Canonical SMILES: O=C(c1ccc2c(c1)C1C=CCC1C(c1ccc(Br)cc1)N2)N1CCCCCC1

Standard InChI: InChI=1S/C25H27BrN2O/c26-19-11-8-17(9-12-19)24-21-7-5-6-20(21)22-16-18(10-13-23(22)27-24)25(29)28-14-3-1-2-4-15-28/h5-6,8-13,16,20-21,24,27H,1-4,7,14-15H2

Standard InChI Key: CRXMZSSIDMULFK-UHFFFAOYSA-N

Molfile:

 
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   29.6067  -19.8982    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

Parent:

ALA4557880
azepan-1-yl-[4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone

Associated Targets(Human)

ENTPD5 Tbio Ectonucleoside triphosphate diphosphohydrolase 5 (478 Activities)

Discover Target: ENTPD5

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

Associated Targets(non-human)

pyrH Uridylate kinase (158 Activities)

Discover Target: pyrH

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: Unknown	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: 451.41	Molecular Weight (Monoisotopic): 450.1307	AlogP: 6.29	#Rotatable Bonds: 2
Polar Surface Area: 32.34	Molecular Species: NEUTRAL	HBA: 2	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 3	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 2.04	CX LogP: 5.35	CX LogD: 5.35
Aromatic Rings: 2	Heavy Atoms: 29	QED Weighted: 0.54	Np Likeness Score: -0.85

References

1. (2012) Entpd5 inhibitors,

Source

Source(1):

Patent Bioactivity Data