SID14722319

ID: ALA1599365

PubChem CID: 2936270

Max Phase: Preclinical

Molecular Formula: C15H24N4O3

Molecular Weight: 308.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)C1(N2CCCCC2)CCN(C2CC(=O)NC2=O)CC1

Standard InChI:  InChI=1S/C15H24N4O3/c16-14(22)15(19-6-2-1-3-7-19)4-8-18(9-5-15)11-10-12(20)17-13(11)21/h11H,1-10H2,(H2,16,22)(H,17,20,21)

Standard InChI Key:  QFYHIGILOIQQFX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.1991   -2.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    0.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    3.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -1.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    0.4445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348    1.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -2.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999   -0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -1.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798    1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   -0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -2.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0
  2 15  2  0
  3 17  2  0
  4  8  1  0
  4 18  1  0
  4 19  1  0
  5  9  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 17  1  0
  7 12  1  0
  8 10  1  0
  8 11  1  0
  8 12  1  0
  9 15  1  0
  9 16  1  0
 10 13  1  0
 11 14  1  0
 16 17  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1599365

   1'-(2,5-Dioxo-pyrrolidin-3-yl)-[1,4']bipiperidinyl-4'-carboxylic acid amide

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: 308.38

Molecular Weight (Monoisotopic): 308.1848

AlogP: -0.79

#Rotatable Bonds: 3

Polar Surface Area: 95.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.72

CX Basic pKa: 8.37

CX LogP: -1.40

CX LogD: -2.26

Aromatic Rings: ┄

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: -0.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays