2-(3-oxobenzo[d]isothiazol-2(3H)-yl)-N-(pyridin-2-ylmethyl)acetamide

ID: ALA3621678

Chembl Id: CHEMBL3621678

Cas Number: 902867-52-1

PubChem CID: 22514828

Max Phase: Preclinical

Molecular Formula: C15H13N3O2S

Molecular Weight: 299.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1sc2ccccc2c1=O)NCc1ccccn1

Standard InChI:  InChI=1S/C15H13N3O2S/c19-14(17-9-11-5-3-4-8-16-11)10-18-15(20)12-6-1-2-7-13(12)21-18/h1-8H,9-10H2,(H,17,19)

Standard InChI Key:  QJSPSEGVVXPYRO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3621678

   2-(3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(pyridin-2-ylmethyl)acetamide

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: 299.36

Molecular Weight (Monoisotopic): 299.0728

AlogP: 1.77

#Rotatable Bonds: 4

Polar Surface Area: 63.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.77

CX Basic pKa: 4.14

CX LogP: 1.06

CX LogD: 1.06

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -1.94

References

1. Furdas SD, Hoffmann I, Robaa D, Herquel B, Malinka W, Swiatek P, Akhtar A, Sippl W, Jung M.  (2014)  Pyrido- and benzisothiazolones as inhibitors of histone acetyltransferases (HATs),  5  (12): [10.1039/C4MD00245H]

Source

Source(1):

• Scientific Literature