5-benzylamino-3,4-dihydro-2H-2-pyrroliumylmethanol

ID: ALA1160576

PubChem CID: 136016326

Max Phase: Preclinical

Molecular Formula: C12H16N2O

Molecular Weight: 204.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCC1CCC(NCc2ccccc2)=N1

Standard InChI:  InChI=1S/C12H16N2O/c15-9-11-6-7-12(14-11)13-8-10-4-2-1-3-5-10/h1-5,11,15H,6-9H2,(H,13,14)

Standard InChI Key:  MHCDANHXHAZFLE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.9917   -2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042   -3.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -3.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   -3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -4.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4500   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -2.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6875   -4.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6792   -3.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042   -3.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042   -4.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9167   -4.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  2  5  1  0
  6  3  1  0
  7  4  1  0
  8  6  1  0
  9 10  1  0
  4 10  1  0
 11  8  1  0
 12  8  2  0
 13 12  1  0
 14 11  2  0
 15 13  2  0
  7  5  1  0
 15 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1160576

   ---

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: 204.27

Molecular Weight (Monoisotopic): 204.1263

AlogP: 1.33

#Rotatable Bonds: 3

Polar Surface Area: 44.62

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.04

CX LogP: 0.86

CX LogD: -1.35

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.78

Np Likeness Score: -0.06

References

1. Bleriot Y, Dintinger T, Genre-Grandpierre A, Padrines M, Tellier C.  (1995)  Inhibition of glycosidases by substituted amidines,  5  (22): [10.1016/0960-894X(95)00474-8]

Source

Source(1):

• Scientific Literature