4-Dimethylaminomethyl-7-methoxy-chromen-2-one

ID: ALA355539

PubChem CID: 8931830

Max Phase: Preclinical

Molecular Formula: C13H15NO3

Molecular Weight: 233.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(CN(C)C)cc(=O)oc2c1

Standard InChI:  InChI=1S/C13H15NO3/c1-14(2)8-9-6-13(15)17-12-7-10(16-3)4-5-11(9)12/h4-7H,8H2,1-3H3

Standard InChI Key:  LXMHUJTYIQLCAN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.4167   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    0.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    0.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -2.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    0.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
  3  5  1  0
  4  1  1  0
  5  6  1  0
  6  1  2  0
  7  2  2  0
  8  1  1  0
  9  4  2  0
 10  5  2  0
 11  8  1  0
 12 13  2  0
 13  9  1  0
 14 12  1  0
 15 11  1  0
 16 11  1  0
 17 14  1  0
  2  3  1  0
  7 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA355539

   7-Methoxy-4-(dimethylaminomethyl)coumarin

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: 233.27

Molecular Weight (Monoisotopic): 233.1052

AlogP: 1.86

#Rotatable Bonds: 3

Polar Surface Area: 42.68

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.21

CX LogP: 1.35

CX LogD: 0.48

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.76

Np Likeness Score: -0.53

References

1. Venhorst J, ter Laak AM, Commandeur JN, Funae Y, Hiroi T, Vermeulen NP..  (2003)  Homology modeling of rat and human cytochrome P450 2D (CYP2D) isoforms and computational rationalization of experimental ligand-binding specificities.,  46  (1): [PMID:12502361] [10.1021/jm0209578]

Source

Source(1):

• Scientific Literature