SID85149027

ID: ALA1434843

Chembl Id: CHEMBL1434843

PubChem CID: 44144221

Max Phase: Preclinical

Molecular Formula: C32H34N2O4S

Molecular Weight: 542.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC1CCCCC1)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O

Standard InChI:  InChI=1S/C32H34N2O4S/c35-31-26-15-14-25(34-18-16-23(17-19-34)20-22-8-3-1-4-9-22)21-29(26)39(37,38)28-13-7-12-27(30(28)31)32(36)33-24-10-5-2-6-11-24/h1,3-4,7-9,12-15,21,23-24H,2,5-6,10-11,16-20H2,(H,33,36)

Standard InChI Key:  CBUXTJILXKPBDH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1434843

   6-(4-benzylpiperidino)-N-cyclohexyl-9,10,10-triketo-thioxanthene-1-carboxamide

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: 542.70

Molecular Weight (Monoisotopic): 542.2239

AlogP: 5.59

#Rotatable Bonds: 5

Polar Surface Area: 83.55

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.43

CX Basic pKa: 1.54

CX LogP: 6.11

CX LogD: 6.11

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.36

Np Likeness Score: -0.86

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays