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2-((R)-1-Cyclohexyl-ethyl)-4,5,6,7-tetrafluoro-isoindole-1,3-dione

ID: ALA290804

Chembl Id: CHEMBL290804

PubChem CID: 12043697

Max Phase: Preclinical

Molecular Formula: C16H15F4NO2

Molecular Weight: 329.29

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@H](C1CCCCC1)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O

Standard InChI: InChI=1S/C16H15F4NO2/c1-7(8-5-3-2-4-6-8)21-15(22)9-10(16(21)23)12(18)14(20)13(19)11(9)17/h7-8H,2-6H2,1H3/t7-/m1/s1

Standard InChI Key: OAJRZWJPYGFQRQ-SSDOTTSWSA-N

Parent:

ALA290804
(R)-2-(1-cyclohexylethyl)-4,5,6,7-tetrafluoro-1H-isoindole-1,3-dione

HL-60 (67320 Activities)

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

WI-38 (2654 Activities)

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

AR Tclin Androgen Receptor (11781 Activities)

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

SC-3 (21 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: 329.29	Molecular Weight (Monoisotopic): 329.1039	AlogP: 3.81	#Rotatable Bonds: 2
Polar Surface Area: 37.38	Molecular Species: ┄	HBA: 2	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 4.02	CX LogD: 4.02
Aromatic Rings: 1	Heavy Atoms: 23	QED Weighted: 0.36	Np Likeness Score: -0.39

1. Miyachi H, Azuma A, Kitamoto T, Hayashi K, Kato S, Koga M, Sato B, Hashimoto Y. (1997) Potent novel nonsteroidal androgen antagonists with a phthalimide skeleton, 7 (11): [10.1016/S0960-894X(97)00249-7]
2. Miyachi H, Azuma A, Hioki E, Iwasaki S, Hashimoto Y. (1996) Enantio-dependence of inducer-specific bidirectional regulation of tumor necrosis factor (TNF)-alpha production: Potent TNF- production inhibitors, 6 (19): [10.1016/0960-894X(96)00409-X]
3. Miyachi H, Azuma A, Ogasawara A, Uchimura E, Watanabe N, Kobayashi Y, Kato F, Kato M, Hashimoto Y.. (1997) Novel biological response modifiers: phthalimides with tumor necrosis factor-alpha production-regulating activity., 40 (18): [PMID:9288167] [10.1021/jm970109q]

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