SID4246261

ID: ALA1448422

Chembl Id: CHEMBL1448422

PubChem CID: 3240638

Max Phase: Preclinical

Molecular Formula: C21H26N2O4S

Molecular Weight: 402.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1CCN(C(=O)CSc2cc(=O)n(CC)c3ccccc23)CC1

Standard InChI:  InChI=1S/C21H26N2O4S/c1-3-23-17-8-6-5-7-16(17)18(13-19(23)24)28-14-20(25)22-11-9-15(10-12-22)21(26)27-4-2/h5-8,13,15H,3-4,9-12,14H2,1-2H3

Standard InChI Key:  WHGKDDHDYYQNLT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1448422

   Ethyl 1-{[(1-ethyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]acetyl}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: 402.52

Molecular Weight (Monoisotopic): 402.1613

AlogP: 2.92

#Rotatable Bonds: 6

Polar Surface Area: 68.61

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.35

CX LogD: 1.35

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.52

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays