US9181187, Compound E

ID: ALA3926646

Chembl Id: CHEMBL3926646

PubChem CID: 10229275

Max Phase: Preclinical

Molecular Formula: C28H31NO6S

Molecular Weight: 509.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N(CC(C)C)c2cc3c(cc2OCc2ccc(/C=C/C(=O)O)cc2)CCC3)o1

Standard InChI:  InChI=1S/C28H31NO6S/c1-19(2)17-29(36(32,33)28-14-7-20(3)35-28)25-15-23-5-4-6-24(23)16-26(25)34-18-22-10-8-21(9-11-22)12-13-27(30)31/h7-16,19H,4-6,17-18H2,1-3H3,(H,30,31)/b13-12+

Standard InChI Key:  PMSJJQQHDLYFCS-OUKQBFOZSA-N

Alternative Forms

1. Parent:

   

   ALA3926646

   (E)-3-[4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]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: 509.62

Molecular Weight (Monoisotopic): 509.1872

AlogP: 5.60

#Rotatable Bonds: 10

Polar Surface Area: 97.05

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.85

CX Basic pKa: ┄

CX LogP: 6.10

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -0.59

References

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

Source

Source(1):

• BindingDB Database