US9181187, Compound G

ID: ALA3985387

Chembl Id: CHEMBL3985387

PubChem CID: 10144088

Max Phase: Preclinical

Molecular Formula: C25H25F3N2O5S2

Molecular Weight: 554.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1csc(S(=O)(=O)N(CC(C)C)c2ccc(C(F)(F)F)cc2OCc2ccc(/C=C/C(=O)O)cc2)n1

Standard InChI:  InChI=1S/C25H25F3N2O5S2/c1-16(2)13-30(37(33,34)24-29-17(3)15-36-24)21-10-9-20(25(26,27)28)12-22(21)35-14-19-6-4-18(5-7-19)8-11-23(31)32/h4-12,15-16H,13-14H2,1-3H3,(H,31,32)/b11-8+

Standard InChI Key:  SLHKHBZSGXVQFX-DHZHZOJOSA-N

Alternative Forms

1. Parent:

   

   ALA3985387

   (E)-3-[4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid

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: 554.61

Molecular Weight (Monoisotopic): 554.1157

AlogP: 6.00

#Rotatable Bonds: 10

Polar Surface Area: 96.80

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.82

CX Basic pKa: ┄

CX LogP: 6.01

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -1.16

References

1.  (2015)  Therapeutic agent for urinary excretion disorder, 

Source

Source(1):

• BindingDB Database