ID: ALA26036

Max Phase: Preclinical

Molecular Formula: C10H13NO3S

Molecular Weight: 227.28

Molecule Type: Small molecule

Representations

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

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

Properties

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: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

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

References

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]

Source

Source(1):

• Scientific Literature