SID47203861

ID: ALA1432707

Chembl Id: CHEMBL1432707

PubChem CID: 3101746

Max Phase: Preclinical

Molecular Formula: C16H16N2O5

Molecular Weight: 316.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc(C)nc2c1C(=O)C(=O)C=C2N1CCOCC1

Standard InChI:  InChI=1S/C16H16N2O5/c1-9-7-10(16(21)22-2)13-14(17-9)11(8-12(19)15(13)20)18-3-5-23-6-4-18/h7-8H,3-6H2,1-2H3

Standard InChI Key:  FKVLEVTZACLFAJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1432707

   Methyl 2-methyl-8-morpholin-4-yl-5,6-dioxoquinoline-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: 316.31

Molecular Weight (Monoisotopic): 316.1059

AlogP: 0.62

#Rotatable Bonds: 2

Polar Surface Area: 85.80

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.03

CX LogP: 0.72

CX LogD: 0.72

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -0.21

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays