SID842627

ID: ALA1563909

Chembl Id: CHEMBL1563909

PubChem CID: 644899

Max Phase: Preclinical

Molecular Formula: C22H27N5O4S2

Molecular Weight: 489.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1)N1CCCCC1

Standard InChI:  InChI=1S/C22H27N5O4S2/c28-32(29,25-13-4-1-5-14-25)19-7-6-8-20(17-19)33(30,31)26-15-11-18(12-16-26)27-22-10-3-2-9-21(22)23-24-27/h2-3,6-10,17-18H,1,4-5,11-16H2

Standard InChI Key:  CPMQRJPTTLKPAK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1563909

   1-{1-[3-(Piperidine-1-sulfonyl)-benzenesulfonyl]-piperidin-4-yl}-1H-benzotriazole

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: 489.62

Molecular Weight (Monoisotopic): 489.1504

AlogP: 2.63

#Rotatable Bonds: 5

Polar Surface Area: 105.47

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.49

CX LogP: 2.19

CX LogD: 2.19

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.55

Np Likeness Score: -1.75

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays