2-(4-hydroxyphenyl)-3-methyl-1-(2,3,4,5,6-pentafluorobenzyl)-4-trifluoromethyl-1H-6-indolol, disulphate derivative(sulfate derivative of 2-phenylindole)

ID: ALA1159897

Chembl Id: CHEMBL1159897

PubChem CID: 44277007

Max Phase: Preclinical

Molecular Formula: C23H13F8NO8S2

Molecular Weight: 647.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(-c2ccc(OS(=O)(=O)O)cc2)n(Cc2c(F)c(F)c(F)c(F)c2F)c2cc(OS(=O)(=O)O)cc(C(F)(F)F)c12

Standard InChI:  InChI=1S/C23H13F8NO8S2/c1-9-16-14(23(29,30)31)6-12(40-42(36,37)38)7-15(16)32(8-13-17(24)19(26)21(28)20(27)18(13)25)22(9)10-2-4-11(5-3-10)39-41(33,34)35/h2-7H,8H2,1H3,(H,33,34,35)(H,36,37,38)

Standard InChI Key:  HJYJIOSCEICCNV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1159897

   [3-Methyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2-(4-sulfooxyphenyl)-4-(trifluoromethyl)indol-6-yl] hydrogen sulfate

2. Alternative Forms:

   

   ALA1159897

   ---

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

Calculated Properties

Molecular Weight: 647.47

Molecular Weight (Monoisotopic): 646.9955

AlogP: 5.74

#Rotatable Bonds: 7

Polar Surface Area: 132.13

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.85

CX Basic pKa: ┄

CX LogP: 6.13

CX LogD: 1.38

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.11

Np Likeness Score: -0.30

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]

Source

Source(1):

• Scientific Literature