2-oxo-N-(4-(2-oxo-2H-chromene-3-carboxamido)butyl)-2H-chromene-3-carboxamide

ID: ALA212501

Chembl Id: CHEMBL212501

Cas Number: 511286-93-4

PubChem CID: 3559465

Max Phase: Preclinical

Molecular Formula: C24H20N2O6

Molecular Weight: 432.43

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H20N2O6/c27-21(17-13-15-7-1-3-9-19(15)31-23(17)29)25-11-5-6-12-26-22(28)18-14-16-8-2-4-10-20(16)32-24(18)30/h1-4,7-10,13-14H,5-6,11-12H2,(H,25,27)(H,26,28)

Standard InChI Key:  CGFYQXPNMWDLDH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA212501

   2H-1-Benzopyran-3-carboxamide, N,N'-1,4-butanediylbis[2-oxo-

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: 432.43

Molecular Weight (Monoisotopic): 432.1321

AlogP: 2.84

#Rotatable Bonds: 7

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: 1.98

CX LogD: 1.98

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -0.49

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