N-(3-(4-allyl-7-fluoro-1-oxo-1H-isochromen-3-yl)phenyl)thiophene-2-sulfonamide

ID: ALA4854331

Chembl Id: CHEMBL4854331

PubChem CID: 164612927

Max Phase: Preclinical

Molecular Formula: C22H16FNO4S2

Molecular Weight: 441.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCc1c(-c2cccc(NS(=O)(=O)c3cccs3)c2)oc(=O)c2cc(F)ccc12

Standard InChI:  InChI=1S/C22H16FNO4S2/c1-2-5-18-17-10-9-15(23)13-19(17)22(25)28-21(18)14-6-3-7-16(12-14)24-30(26,27)20-8-4-11-29-20/h2-4,6-13,24H,1,5H2

Standard InChI Key:  VOVDTTBOHKOABC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4854331

   ---

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: 441.50

Molecular Weight (Monoisotopic): 441.0505

AlogP: 5.19

#Rotatable Bonds: 6

Polar Surface Area: 76.38

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.23

CX Basic pKa: ┄

CX LogP: 4.81

CX LogD: 4.04

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -1.24

References

1. Thirupataiah B, Mounika G, Reddy GS, Kumar JS, Hossain KA, Medishetti R, Samarpita S, Rasool M, Mudgal J, Mathew JE, Shenoy GG, Rao CM, Chatti K, Parsa KVL, Pal M..  (2021)  PdCl₂-catalyzed synthesis of a new class of isocoumarin derivatives containing aminosulfonyl / aminocarboxamide moiety: First identification of a isocoumarin based PDE4 inhibitor.,  221  [PMID:33992926] [10.1016/j.ejmech.2021.113514]

Source

Source(1):

• Scientific Literature