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Sulfamic acid 5,6,7,8-tetrahydro-naphthalen-2-yl ester

ID: ALA26036

Chembl Id: CHEMBL26036

PubChem CID: 10059630

Max Phase: Preclinical

Molecular Formula: C10H13NO3S

Molecular Weight: 227.28

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: NS(=O)(=O)Oc1ccc2c(c1)CCCC2

Standard InChI: InChI=1S/C10H13NO3S/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H2,11,12,13)

Standard InChI Key: UZQBSKJYCKNUPW-UHFFFAOYSA-N

Parent:

ALA26036
Sulfamic acid 5,6,7,8-tetrahydro-naphthalen-2-yl ester

STS Tchem Steryl-sulfatase (1865 Activities)

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

Sult1e1 Estrogen sulfotransferase 3 (7 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: 227.28	Molecular Weight (Monoisotopic): 227.0616	AlogP: 1.15	#Rotatable Bonds: 2
Polar Surface Area: 69.39	Molecular Species: NEUTRAL	HBA: 3	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.86	CX Basic pKa: ┄	CX LogP: 2.07	CX LogD: 2.07
Aromatic Rings: 1	Heavy Atoms: 15	QED Weighted: 0.82	Np Likeness Score: -0.56

1. Woo LW, Purohit A, Reed MJ, Potter BV.. (1996) Active site directed inhibition of estrone sulfatase by nonsteroidal coumarin sulfamates., 39 (7): [PMID:8691463] [10.1021/jm950931z]
2. Ahmed S, James K.. (1999) Derivation of a possible transition-state for the reaction catalysed by the enzyme estrone Sulfatase (ES)., 9 (12): [PMID:10397493] [10.1016/s0960-894x(99)00245-0]
3. Howarth NM, Purohit A, Reed MJ, Potter BV.. (1994) Estrone sulfamates: potent inhibitors of estrone sulfatase with therapeutic potential., 37 (2): [PMID:8295207] [10.1021/jm00028a002]
4. Ahmed S, James K, Owen CP, Patel CK, Patel MB.. (2001) Determination and use of a transition state for the enzyme estrone sulfatase (ES) from a proposed reaction mechanism., 11 (23): [PMID:11714597] [10.1016/s0960-894x(01)00607-2]

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