3-(1-(3,4-dichlorophenylsulfonyl)piperidin-4-yl)-5-(6-methoxyquinolin-4-yl)oxazolidin-2-one

ID: ALA245365

PubChem CID: 44439911

Max Phase: Preclinical

Molecular Formula: C24H23Cl2N3O5S

Molecular Weight: 536.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2nccc(C3CN(C4CCN(S(=O)(=O)c5ccc(Cl)c(Cl)c5)CC4)C(=O)O3)c2c1

Standard InChI:  InChI=1S/C24H23Cl2N3O5S/c1-33-16-2-5-22-19(12-16)18(6-9-27-22)23-14-29(24(30)34-23)15-7-10-28(11-8-15)35(31,32)17-3-4-20(25)21(26)13-17/h2-6,9,12-13,15,23H,7-8,10-11,14H2,1H3

Standard InChI Key:  CYWUOUYBLQTFGG-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA245365

   3-[1-(3,4-Dichlorophenyl)sulfonylpiperidin-4-yl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one

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: 536.44

Molecular Weight (Monoisotopic): 535.0735

AlogP: 4.90

#Rotatable Bonds: 5

Polar Surface Area: 89.04

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.50

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -1.21

References

1. Jin J, Wang Y, Wang F, Kerns JK, Vinader VM, Hancock AP, Lindon MJ, Stevenson GI, Morrow DM, Rao P, Nguyen C, Barrett VJ, Browning C, Hartmann G, Andrew DP, Sarau HM, Foley JJ, Jurewicz AJ, Fornwald JA, Harker AJ, Moore ML, Rivero RA, Belmonte KE, Connor HE..  (2007)  Oxazolidinones as novel human CCR8 antagonists.,  17  (6): [PMID:17267215] [10.1016/j.bmcl.2006.12.076]

Source

Source(1):

• Scientific Literature