SID103904948

ID: ALA1997503

PubChem CID: 49830737

Max Phase: Preclinical

Molecular Formula: C23H24ClN3O4

Molecular Weight: 441.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Oc1ccc(-c2noc(-c3ccc(NC4CCC(C(=O)O)C4)cc3)n2)cc1Cl

Standard InChI:  InChI=1S/C23H24ClN3O4/c1-13(2)30-20-10-6-15(12-19(20)24)21-26-22(31-27-21)14-3-7-17(8-4-14)25-18-9-5-16(11-18)23(28)29/h3-4,6-8,10,12-13,16,18,25H,5,9,11H2,1-2H3,(H,28,29)

Standard InChI Key:  BUDUKLTWKFDUDT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0032   -5.3493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    4.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    4.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -5.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -5.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2  7  1  0
  2 10  1  0
  3 15  1  0
  3 28  1  0
  4 29  2  0
  5 29  1  0
  6  9  1  0
  6 10  2  0
  7  9  2  0
  8 20  1  0
  8 23  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 11 16  2  0
 12 17  2  0
 12 18  1  0
 13 14  2  0
 14 15  1  0
 15 19  2  0
 16 19  1  0
 17 21  1  0
 18 22  2  0
 20 21  2  0
 20 22  1  0
 23 25  1  0
 23 26  1  0
 24 25  1  0
 24 27  1  0
 24 29  1  0
 26 27  1  0
 28 30  1  0
 28 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1997503

   3-[4-[3-(3-Chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-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: 441.92

Molecular Weight (Monoisotopic): 441.1455

AlogP: 5.51

#Rotatable Bonds: 7

Polar Surface Area: 97.48

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.71

CX Basic pKa: 3.24

CX LogP: 5.18

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.32

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays