SID4246923

ID: ALA1604481

PubChem CID: 3241204

Max Phase: Preclinical

Molecular Formula: C14H16N2O4

Molecular Weight: 276.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCn1c(=O)[nH]c2cc(C(=O)O)ccc2c1=O

Standard InChI:  InChI=1S/C14H16N2O4/c1-2-3-4-7-16-12(17)10-6-5-9(13(18)19)8-11(10)15-14(16)20/h5-6,8H,2-4,7H2,1H3,(H,15,20)(H,18,19)

Standard InChI Key:  RYNCBJQCAPVYLQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.4249    2.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -0.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9973   -0.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -1.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896    0.7814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -0.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394   -0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249    1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538   -0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683   -0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538    1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8619    1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0
  2 10  2  0
  3 16  2  0
  4 16  1  0
  5  9  1  0
  5 10  1  0
  5 15  1  0
  6  8  1  0
  6 10  1  0
  7  8  1  0
  7  9  1  0
  7 13  2  0
  8 11  2  0
 11 12  1  0
 12 14  2  0
 12 16  1  0
 13 14  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604481

   2,4-Dioxo-3-pentyl-1,2,3,4-tetrahydroquinazoline-7-carboxylic 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: 276.29

Molecular Weight (Monoisotopic): 276.1110

AlogP: 1.58

#Rotatable Bonds: 5

Polar Surface Area: 92.16

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.58

CX Basic pKa: ┄

CX LogP: 3.05

CX LogD: -0.30

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.81

Np Likeness Score: -0.78

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays