N,N'-(4,4'-oxybis(4,1-phenylene))dithiophene-2-carboxamide

ID: ALA4452303

Chembl Id: CHEMBL4452303

Cas Number: 305858-58-6

PubChem CID: 3094569

Max Phase: Preclinical

Molecular Formula: C22H16N2O3S2

Molecular Weight: 420.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Oc2ccc(NC(=O)c3cccs3)cc2)cc1)c1cccs1

Standard InChI:  InChI=1S/C22H16N2O3S2/c25-21(19-3-1-13-28-19)23-15-5-9-17(10-6-15)27-18-11-7-16(8-12-18)24-22(26)20-4-2-14-29-20/h1-14H,(H,23,25)(H,24,26)

Standard InChI Key:  JSAQHXIQUFLXCF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4452303

   N-[4-[4-(thiophene-2-carbonylamino)phenoxy]phenyl]thiophene-2-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 420.52

Molecular Weight (Monoisotopic): 420.0602

AlogP: 6.11

#Rotatable Bonds: 6

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.48

CX LogD: 5.48

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -1.20

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data