SID24801991

ID: ALA1433195

Chembl Id: CHEMBL1433195

PubChem CID: 2928913

Max Phase: Preclinical

Molecular Formula: C24H30N2O6S

Molecular Weight: 474.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1CCN(C(=O)C(C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1

Standard InChI:  InChI=1S/C24H30N2O6S/c1-4-31-24(28)19-14-16-25(17-15-19)23(27)18(2)26(33(3,29)30)20-10-12-22(13-11-20)32-21-8-6-5-7-9-21/h5-13,18-19H,4,14-17H2,1-3H3

Standard InChI Key:  HLUVIKAIEKRHKU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1433195

   ethyl 1-[N-(methylsulfonyl)-N-(4-phenoxyphenyl)alanyl]piperidine-4-carboxylate

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: 474.58

Molecular Weight (Monoisotopic): 474.1825

AlogP: 3.44

#Rotatable Bonds: 8

Polar Surface Area: 93.22

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -1.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays