SID93577567

Names and Identifiers

Canonical SMILES: CCCCN1CC(COCc2ccccc2)Oc2cccc(OCCN3C(=O)[C@@H]4[C@H](C3=O)C3C=C[C@H]4C3)c2S1(=O)=O

Standard InChI: InChI=1S/C31H36N2O7S/c1-2-3-14-32-18-24(20-38-19-21-8-5-4-6-9-21)40-26-11-7-10-25(29(26)41(32,36)37)39-16-15-33-30(34)27-22-12-13-23(17-22)28(27)31(33)35/h4-13,22-24,27-28H,2-3,14-20H2,1H3/t22-,23?,24?,27-,28+/m0/s1

Standard InChI Key: KBXPMEPXGCNCOG-ZLEMGBGKSA-N

Alternative Forms

Parent:

ALA1731749
(2R,6S,7R)-4-[2-[[2-butyl-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-9-yl]oxy]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

Associated Targets(Human)

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

CRHR2 Tchem Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein (4148 Activities)

Discover Target: CRHR2

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

Associated Targets(non-human)

H9c2 (3506 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: 580.70	Molecular Weight (Monoisotopic): 580.2243	AlogP: 3.64	#Rotatable Bonds: 11
Polar Surface Area: 102.45	Molecular Species: NEUTRAL	HBA: 7	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.47	CX LogD: 3.47
Aromatic Rings: 2	Heavy Atoms: 41	QED Weighted: 0.30	Np Likeness Score: -0.59

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays