SID49715942

ID: ALA1420187

Chembl Id: CHEMBL1420187

PubChem CID: 20853151

Max Phase: Preclinical

Molecular Formula: C23H27N3O4S

Molecular Weight: 441.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1

Standard InChI:  InChI=1S/C23H27N3O4S/c1-16-14-20-15-22(8-9-23(20)26(16)18(3)28)31(29,30)25-12-10-24(11-13-25)21-6-4-19(5-7-21)17(2)27/h4-9,15-16H,10-14H2,1-3H3

Standard InChI Key:  KKTXEJHXGWOSSX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1420187

   1-[4-[4-(1-Acetyl-2-methyl-indolin-5-yl)sulfonylpiperazino]phenyl]ethanone

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: 441.55

Molecular Weight (Monoisotopic): 441.1722

AlogP: 2.70

#Rotatable Bonds: 4

Polar Surface Area: 78.00

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.92

CX LogP: 1.88

CX LogD: 1.88

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.68

Np Likeness Score: -1.62

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5. Khan PM, Correa RG, Divlianska DB, Peddibhotla S, Sessions EH, Magnuson G, Brown B, Suyama E, Yuan H, Mangravita-Novo A, Vicchiarelli M, Su Y, Vasile S, Smith LH, Diaz PW, Reed JC, Roth GP..  (2011)  Identification of Inhibitors of NOD1-Induced Nuclear Factor-κB Activation.,  2  (10): [PMID:22003428] [10.1021/ml200158b]

6. Xiao J, Westbroek W, Motabar O, Lea WA, Hu X, Velayati A, Zheng W, Southall N, Gustafson AM, Goldin E, Sidransky E, Liu K, Simeonov A, Tamargo RJ, Ribes A, Matalonga L, Ferrer M, Marugan JJ..  (2012)  Discovery of a novel noniminosugar acid α glucosidase chaperone series.,  55  (17): [PMID:22834902] [10.1021/jm3005543]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays