N-isobutyl-3-(3-oxobenzo[d]isothiazol-2(3H)-yl)propanamide

ID: ALA3621675

Chembl Id: CHEMBL3621675

PubChem CID: 49653721

Max Phase: Preclinical

Molecular Formula: C14H18N2O2S

Molecular Weight: 278.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CNC(=O)CCn1sc2ccccc2c1=O

Standard InChI:  InChI=1S/C14H18N2O2S/c1-10(2)9-15-13(17)7-8-16-14(18)11-5-3-4-6-12(11)19-16/h3-6,10H,7-9H2,1-2H3,(H,15,17)

Standard InChI Key:  UCRDVWLUARFZOZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3621675

   N-(2-methylpropyl)-3-(3-oxo-1,2-benzothiazol-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: 278.38

Molecular Weight (Monoisotopic): 278.1089

AlogP: 2.23

#Rotatable Bonds: 5

Polar Surface Area: 51.10

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.91

Np Likeness Score: -1.24

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