SID17510475

ID: ALA3213397

PubChem CID: 3276634

Max Phase: Preclinical

Molecular Formula: C15H18N2O3

Molecular Weight: 274.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCNc1c(NC(C)=O)c(=O)oc2ccccc12

Standard InChI:  InChI=1S/C15H18N2O3/c1-3-4-9-16-13-11-7-5-6-8-12(11)20-15(19)14(13)17-10(2)18/h5-8,16H,3-4,9H2,1-2H3,(H,17,18)

Standard InChI Key:  OKXFXLKJJJCSHB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.2964   -1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2513    1.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2090   -0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729    7.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 10  1  0
  2 10  2  0
  3 15  2  0
  4  8  1  0
  4 15  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  7 11  2  0
  8 10  1  0
  9 12  2  0
 11 13  1  0
 12 14  1  0
 13 14  2  0
 15 18  1  0
 16 17  1  0
 17 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3213397

   N-[4-(butylamino)-2-oxo-2H-chromen-3-yl]acetamide

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: 274.32

Molecular Weight (Monoisotopic): 274.1317

AlogP: 2.96

#Rotatable Bonds: 5

Polar Surface Area: 71.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.30

CX Basic pKa: ┄

CX LogP: 1.08

CX LogD: 1.08

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.65

Np Likeness Score: -0.70

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays