SID7968844

ID: ALA1312126

Chembl Id: CHEMBL1312126

PubChem CID: 5309632

Max Phase: Preclinical

Molecular Formula: C20H27N5O4S

Molecular Weight: 433.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2)c1

Standard InChI:  InChI=1S/C20H27N5O4S/c1-29-18-6-2-5-17(12-18)23-8-10-24(11-9-23)20(26)16-4-3-7-25(14-16)30(27,28)19-13-21-15-22-19/h2,5-6,12-13,15-16H,3-4,7-11,14H2,1H3,(H,21,22)

Standard InChI Key:  DXOCBMJJXBCYBZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1312126

   [1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

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: 433.53

Molecular Weight (Monoisotopic): 433.1784

AlogP: 1.17

#Rotatable Bonds: 5

Polar Surface Area: 98.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.56

CX Basic pKa: 3.03

CX LogP: 0.95

CX LogD: 0.95

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.76

Np Likeness Score: -1.75

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays