ID: ALA378988

Max Phase: Preclinical

Molecular Formula: C26H22N2O6

Molecular Weight: 458.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O

Standard InChI:  InChI=1S/C26H22N2O6/c29-23(17-13-15-7-1-5-11-21(15)33-25(17)31)27-19-9-3-4-10-20(19)28-24(30)18-14-16-8-2-6-12-22(16)34-26(18)32/h1-2,5-8,11-14,19-20H,3-4,9-10H2,(H,27,29)(H,28,30)/t19-,20-/m0/s1

Standard InChI Key:  RKLPXECQOCWBLZ-PMACEKPBSA-N

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

Properties

Molecular Weight: 458.47

Molecular Weight (Monoisotopic): 458.1478

AlogP: 3.37

#Rotatable Bonds: 4

Polar Surface Area: 118.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.19

CX Basic pKa:

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -0.41

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