methyl amino(2-oxo-2H-chromen-4-yl)methylenecarbamate

ID: ALA2298677

PubChem CID: 137630739

Max Phase: Preclinical

Molecular Formula: C12H10N2O4

Molecular Weight: 246.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)/N=C(/N)c1cc(=O)oc2ccccc12

Standard InChI:  InChI=1S/C12H10N2O4/c1-17-12(16)14-11(13)8-6-10(15)18-9-5-3-2-4-7(8)9/h2-6H,1H3,(H2,13,14,16)

Standard InChI Key:  HONVCOVSHUCNKL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   30.6969   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6958   -2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4038   -2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4020   -0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1106   -1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1140   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8264   -2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5400   -2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5366   -1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8196   -0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2430   -0.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8286   -3.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5374   -3.7446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1220   -3.7485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2440   -3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9529   -3.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2418   -2.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6594   -3.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2298677

   ---

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: 246.22

Molecular Weight (Monoisotopic): 246.0641

AlogP: 1.26

#Rotatable Bonds: 1

Polar Surface Area: 94.89

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.69

CX LogD: 0.69

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.46

Np Likeness Score: -0.31

References

1. Bansal Y, Sethi P, Bansal G.  (2013)  Coumarin: a potential nucleus for anti-inflammatory molecules,  22  (7): [10.1007/s00044-012-0321-6]

Source

Source(1):

• Scientific Literature