SID49679619

ID: ALA1506974

Chembl Id: CHEMBL1506974

PubChem CID: 2269187

Max Phase: Preclinical

Molecular Formula: C18H24N2O6S2

Molecular Weight: 428.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(OCCCCOc2ccc(S(N)(=O)=O)c(C)c2)ccc1S(N)(=O)=O

Standard InChI:  InChI=1S/C18H24N2O6S2/c1-13-11-15(5-7-17(13)27(19,21)22)25-9-3-4-10-26-16-6-8-18(14(2)12-16)28(20,23)24/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,19,21,22)(H2,20,23,24)

Standard InChI Key:  OZSGHVHNVXKTIZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1506974

   4-{4-[4-(Aminosulfonyl)-3-methylphenoxy]butoxy}-2-methyl-1-benzenesulfonamide

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: 428.53

Molecular Weight (Monoisotopic): 428.1076

AlogP: 1.84

#Rotatable Bonds: 9

Polar Surface Area: 138.78

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.41

CX Basic pKa: ┄

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -0.80

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays