4-Methyl-N-[2-(3-oxo-1-phenyl-1,3-dihydro-isobenzofuran-1-ylamino)-ethyl]-benzenesulfonamide

ID: ALA38243

Chembl Id: CHEMBL38243

PubChem CID: 9888496

Max Phase: Preclinical

Molecular Formula: C23H22N2O4S

Molecular Weight: 422.51

Molecule Type: Small molecule

Names and Identifiers

Synonyms: UK-73093 | CHEMBL38243|UK-73093|SCHEMBL11733474|BDBM50280251|4-Methyl-N-[2-(3-oxo-1-phenyl-1,3-dihydro-isobenzofuran-1-ylamino)-ethyl]-benzenesulfonamide

Canonical SMILES:  Cc1ccc(S(=O)(=O)NCCNC2(c3ccccc3)OC(=O)c3ccccc32)cc1

Standard InChI:  InChI=1S/C23H22N2O4S/c1-17-11-13-19(14-12-17)30(27,28)25-16-15-24-23(18-7-3-2-4-8-18)21-10-6-5-9-20(21)22(26)29-23/h2-14,24-25H,15-16H2,1H3

Standard InChI Key:  DAJOKVSLVAAJLL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA38243

   4-Methyl-N-[2-(3-oxo-1-phenyl-1,3-dihydro-isobenzofuran-1-ylamino)-ethyl]-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: 422.51

Molecular Weight (Monoisotopic): 422.1300

AlogP: 2.93

#Rotatable Bonds: 7

Polar Surface Area: 84.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.40

CX Basic pKa: 1.57

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -0.48

References

1. Snider R, Pereira DA, Longo KP, Davidson RE, Vinick FJ, Laitinen K, Genc-Sehitoglu E, Crawley JN.  (1992)  UK-73,093: A non-peptide neurotensin receptor antagonist,  2  (12): [10.1016/S0960-894X(00)80423-0]

Source

Source(1):

• Scientific Literature