2-oxo-N-(2-(2-oxo-2H-chromene-3-carboxamido)ethyl)-2H-chromene-3-carboxamide

ID: ALA213141

Chembl Id: CHEMBL213141

PubChem CID: 599283

Max Phase: Preclinical

Molecular Formula: C22H16N2O6

Molecular Weight: 404.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCNC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O

Standard InChI:  InChI=1S/C22H16N2O6/c25-19(15-11-13-5-1-3-7-17(13)29-21(15)27)23-9-10-24-20(26)16-12-14-6-2-4-8-18(14)30-22(16)28/h1-8,11-12H,9-10H2,(H,23,25)(H,24,26)

Standard InChI Key:  UEHSTGDQZXUEEQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA213141

   N,N'-Ethylenebis(3-coumarincarboxamide)

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: 404.38

Molecular Weight (Monoisotopic): 404.1008

AlogP: 2.06

#Rotatable Bonds: 5

Polar Surface Area: 118.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.40

CX LogD: 1.40

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -0.52

References

1. Chimenti F, Secci D, Bolasco A, Chimenti P, Granese A, Carradori S, Befani O, Turini P, Alcaro S, Ortuso F..  (2006)  Synthesis, molecular modeling studies, and selective inhibitory activity against monoamine oxidase of N,N'-bis[2-oxo-2H-benzopyran]-3-carboxamides.,  16  (15): [PMID:16759860] [10.1016/j.bmcl.2006.04.026]

Source

Source(1):

• Scientific Literature