7-methoxy-N-(4-(7-methoxy-2-oxo-2H-chromene-3-carboxamido)butyl)-2-oxo-2H-chromene-3-carboxamide

ID: ALA212555

Chembl Id: CHEMBL212555

PubChem CID: 44414255

Max Phase: Preclinical

Molecular Formula: C26H24N2O8

Molecular Weight: 492.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2cc(C(=O)NCCCCNC(=O)c3cc4ccc(OC)cc4oc3=O)c(=O)oc2c1

Standard InChI:  InChI=1S/C26H24N2O8/c1-33-17-7-5-15-11-19(25(31)35-21(15)13-17)23(29)27-9-3-4-10-28-24(30)20-12-16-6-8-18(34-2)14-22(16)36-26(20)32/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,27,29)(H,28,30)

Standard InChI Key:  WTKLINDFPHNGIJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA212555

   7-methoxy-N-[4-[(7-methoxy-2-oxochromene-3-carbonyl)amino]butyl]-2-oxochromene-3-carboxamide

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: 492.48

Molecular Weight (Monoisotopic): 492.1533

AlogP: 2.86

#Rotatable Bonds: 9

Polar Surface Area: 137.08

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.67

CX LogD: 1.67

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -0.35

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