ID: ALA212555

Max Phase: Preclinical

Molecular Formula: C26H24N2O8

Molecular Weight: 492.48

Molecule Type: Small molecule

Representations

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

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: 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: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

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