SID14722491

ID: ALA1455258

Chembl Id: CHEMBL1455258

PubChem CID: 2931550

Max Phase: Preclinical

Molecular Formula: C18H22N2O3S2

Molecular Weight: 378.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)CC1

Standard InChI:  InChI=1S/C18H22N2O3S2/c1-14-8-10-20(11-9-14)25(22,23)17-6-4-15(5-7-17)19-18(21)13-16-3-2-12-24-16/h2-7,12,14H,8-11,13H2,1H3,(H,19,21)

Standard InChI Key:  HCUOZUMKKMMKNK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1455258

   N-[4-(4-Methyl-piperidine-1-sulfonyl)-phenyl]-2-thiophen-2-yl-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: 378.52

Molecular Weight (Monoisotopic): 378.1072

AlogP: 3.35

#Rotatable Bonds: 5

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.11

CX Basic pKa: ┄

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -2.52

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays