(Z)-3-((benzylamino)methylene)chroman-2,4-dione

ID: ALA5286976

Max Phase: Preclinical

Molecular Formula: C17H13NO3

Molecular Weight: 279.30

Names and Identifiers

Canonical SMILES:  O=C1Oc2ccccc2C(=O)/C1=C/NCc1ccccc1

Standard InChI:  InChI=1S/C17H13NO3/c19-16-13-8-4-5-9-15(13)21-17(20)14(16)11-18-10-12-6-2-1-3-7-12/h1-9,11,18H,10H2/b14-11-

Standard InChI Key:  OUQJURKOHGCYMX-KAMYIIQDSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.5706   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    1.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  7 11  2  0
  9 12  2  0
  8 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 16 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286976

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 279.30

Molecular Weight (Monoisotopic): 279.0895

AlogP: 2.46

#Rotatable Bonds: 3

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.41

Np Likeness Score: -0.35

References

1. Manzoor S, Hoda N..  (2020)  A comprehensive review of monoamine oxidase inhibitors as Anti-Alzheimer's disease agents: A review.,  206  [PMID:32942081] [10.1016/j.ejmech.2020.112787]

Source

Source(1):

• Scientific Literature