SID14734701

ID: ALA1402793

Chembl Id: CHEMBL1402793

PubChem CID: 2948660

Max Phase: Preclinical

Molecular Formula: C23H25N3O6S2

Molecular Weight: 503.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1OC(C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1

Standard InChI:  InChI=1S/C23H25N3O6S2/c1-16(32-21-6-4-3-5-20(21)30-2)22(27)25-23-24-19(15-33-23)17-7-9-18(10-8-17)34(28,29)26-11-13-31-14-12-26/h3-10,15-16H,11-14H2,1-2H3,(H,24,25,27)

Standard InChI Key:  WNUQKYGJFCRVFN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1402793

   2-(2-methoxyphenoxy)-N-{4-[4-(4-morpholinylsulfonyl)phenyl]-1,3-thiazol-2-yl}propanamide

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: 503.60

Molecular Weight (Monoisotopic): 503.1185

AlogP: 3.25

#Rotatable Bonds: 8

Polar Surface Area: 107.06

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.63

CX Basic pKa: ┄

CX LogP: 3.35

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -2.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays