SID85146995

Names and Identifiers

Canonical SMILES: Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccc(F)cc3)CC(=O)N12

Standard InChI: InChI=1S/C29H27FN2O3/c1-18-8-13-24-22(14-18)27-23(17-35-24)26(20-6-4-3-5-7-20)29(2)28(34)31(16-25(33)32(27)29)15-19-9-11-21(30)12-10-19/h3-14,23,26-27H,15-17H2,1-2H3/t23-,26+,27+,29-/m1/s1

Standard InChI Key: JVVVRLZIQOZMJB-CHRXXPTBSA-N

Alternative Forms

Parent:

ALA1714498
(1R,10R,11R,12R)-14-[(4-fluorophenyl)methyl]-4,12-dimethyl-11-phenyl-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-13,16-dione

Associated Targets(Human)

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)

Discover Target: APOBEC3F

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

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

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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

FGB Tbio Fibrinogen beta chain (74 Activities)

Discover Target: FGB

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

Associated Targets(non-human)

mazF mRNA interferase MazF (968 Activities)

Discover Target: mazF

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: 470.54	Molecular Weight (Monoisotopic): 470.2006	AlogP: 4.61	#Rotatable Bonds: 3
Polar Surface Area: 49.85	Molecular Species: NEUTRAL	HBA: 3	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 4.28	CX LogD: 4.28
Aromatic Rings: 3	Heavy Atoms: 35	QED Weighted: 0.56	Np Likeness Score: -0.20

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays