5-(1-methylethyl)-5-[6-(1-methyl-1H-indol-5-yl)-2-oxo-1,2-dihydro-3-pyridinyl]-1,3-oxazolidine-2,4-dione

ID: ALA2035508

Chembl Id: CHEMBL2035508

Cas Number: 1227827-91-9

PubChem CID: 49850347

Max Phase: Preclinical

Molecular Formula: C20H19N3O4

Molecular Weight: 365.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C1(c2ccc(-c3ccc4c(ccn4C)c3)[nH]c2=O)OC(=O)NC1=O

Standard InChI:  InChI=1S/C20H19N3O4/c1-11(2)20(18(25)22-19(26)27-20)14-5-6-15(21-17(14)24)12-4-7-16-13(10-12)8-9-23(16)3/h4-11H,1-3H3,(H,21,24)(H,22,25,26)

Standard InChI Key:  UFGZUAACSOMAKB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2035508

   5-[1,2-Dihydro-6-(1-methyl-1H-indol-5-yl)-2-oxo-3-pyridinyl]-5-(1-methylethyl)-2,4-oxazolidinedione

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: 365.39

Molecular Weight (Monoisotopic): 365.1376

AlogP: 2.65

#Rotatable Bonds: 3

Polar Surface Area: 93.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.53

CX Basic pKa: ┄

CX LogP: 2.08

CX LogD: 1.20

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -0.23

References

1. Jin J, Morales-Ramos A, Eidam P, Mecom J, Li Y, Brooks C, Hilfiker M, Zhang D, Wang N, Shi D, Tseng PS, Wheless K, Budzik B, Evans K, Jaworski JP, Jugus J, Leon L, Wu C, Pullen M, Karamshi B, Rao P, Ward E, Laping N, Evans C, Leach C, Holt D, Su X, Morrow D, Fries H, Thorneloe K, Edwards R..  (2010)  Novel 3-Oxazolidinedione-6-aryl-pyridinones as Potent, Selective, and Orally Active EP3 Receptor Antagonists.,  1  (7): [PMID:24900213] [10.1021/ml100077x]

Source

Source(1):

• Scientific Literature