N-cyclopropyl-7-(diethylamino)-2-oxo-2H-chromene-3-carboxamide

ID: ALA4747135

PubChem CID: 162649526

Max Phase: Preclinical

Molecular Formula: C17H20N2O3

Molecular Weight: 300.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc2cc(C(=O)NC3CC3)c(=O)oc2c1

Standard InChI:  InChI=1S/C17H20N2O3/c1-3-19(4-2)13-8-5-11-9-14(16(20)18-12-6-7-12)17(21)22-15(11)10-13/h5,8-10,12H,3-4,6-7H2,1-2H3,(H,18,20)

Standard InChI Key:  MDURMWOGYMCJNH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   17.1885   -2.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1873   -3.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8954   -3.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6051   -3.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6022   -2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8936   -2.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3084   -1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0176   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3134   -3.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0205   -3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7292   -3.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7239   -1.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7209   -1.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4330   -2.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1393   -1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4793   -3.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7719   -3.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4787   -4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7706   -4.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0639   -3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9556   -1.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5444   -1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  4  9  1  0
  8 10  1  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 17 20  1  0
 21 15  1  0
 22 21  1  0
 15 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4747135

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 300.36

Molecular Weight (Monoisotopic): 300.1474

AlogP: 2.53

#Rotatable Bonds: 5

Polar Surface Area: 62.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.16

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: -1.13

References

1. Ji H,Tan Y,Gan N,Zhang J,Li S,Zheng X,Wang Z,Yi W.  (2021)  Synthesis and anticancer activity of new coumarin-3-carboxylic acid derivatives as potential lactatetransportinhibitors.,  29  [PMID:33221062] [10.1016/j.bmc.2020.115870]

Source

Source(1):

• Scientific Literature