SID47204683

ID: ALA1603804

Cas Number: 56533-61-0

PubChem CID: 41913

Max Phase: Preclinical

Molecular Formula: C15H20N2O

Molecular Weight: 244.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1CCCCC1)N1CCc2ccccc21

Standard InChI:  InChI=1S/C15H20N2O/c18-15(12-16-9-4-1-5-10-16)17-11-8-13-6-2-3-7-14(13)17/h2-3,6-7H,1,4-5,8-12H2

Standard InChI Key:  FAHNWKWJOSXJNE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.3446   -1.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -0.5066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595   -2.6889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020   -0.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020    0.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324    0.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -1.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -0.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    0.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -3.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   -2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566   -4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -3.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -4.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0
  2  4  1  0
  2  6  1  0
  2  7  1  0
  3 11  1  0
  3 14  1  0
  3 15  1  0
  4  5  1  0
  4  9  2  0
  5  8  1  0
  5 10  2  0
  6 11  1  0
  7  8  1  0
  9 12  1  0
 10 13  1  0
 12 13  2  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603804

   Indoline, 1-piperidinoacetyl-

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: 244.34

Molecular Weight (Monoisotopic): 244.1576

AlogP: 2.06

#Rotatable Bonds: 2

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.49

CX LogP: 1.86

CX LogD: 1.51

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.79

Np Likeness Score: -1.66

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays