SID46500563

ID: ALA1598220

PubChem CID: 5461570

Max Phase: Preclinical

Molecular Formula: C18H19N3O5

Molecular Weight: 357.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(C#N)cc1

Standard InChI:  InChI=1S/C18H19N3O5/c1-11-15(17(24)26-2)16(13-7-5-12(10-19)6-8-13)20-18(25)21(11)9-3-4-14(22)23/h5-8,16H,3-4,9H2,1-2H3,(H,20,25)(H,22,23)

Standard InChI Key:  KYLPTXKKDNOXGZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.0777   -2.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    0.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -0.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -0.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657   -0.9399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512    0.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356    1.9476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657   -0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  1 24  1  0
  2 12  2  0
  3 14  2  0
  4 26  2  0
  5 26  1  0
  6 11  1  0
  6 12  1  0
  6 15  1  0
  7 10  1  0
  7 12  1  0
  8 23  3  0
  9 10  1  0
  9 11  2  0
  9 14  1  0
 10 13  1  0
 11 18  1  0
 13 16  2  0
 13 17  1  0
 15 22  1  0
 16 20  1  0
 17 21  2  0
 19 20  2  0
 19 21  1  0
 19 23  1  0
 22 25  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1598220

   4-[6-(4-Cyanophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid

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: 357.37

Molecular Weight (Monoisotopic): 357.1325

AlogP: 1.94

#Rotatable Bonds: 6

Polar Surface Area: 119.73

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.90

CX Basic pKa: ┄

CX LogP: 0.97

CX LogD: -2.25

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -0.98

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays