2-(Isoquinolin-5-ylamino)-cyclopropanol

ID: ALA88298

PubChem CID: 44322478

Max Phase: Preclinical

Molecular Formula: C12H12N2O

Molecular Weight: 200.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC1CC1Nc1cccc2cnccc12

Standard InChI:  InChI=1S/C12H12N2O/c15-12-6-11(12)14-10-3-1-2-8-7-13-5-4-9(8)10/h1-5,7,11-12,14-15H,6H2

Standard InChI Key:  BPQQKAGALJGVOC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.2042   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -1.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -2.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -3.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    0.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -2.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -3.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -3.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  1  1  0
  5  4  1  0
  6  5  2  0
  7 14  1  0
  8  6  1  0
  9  3  1  0
 10  5  1  0
 11  8  1  0
 12 10  2  0
 13  6  1  0
 14 13  2  0
 15 12  1  0
  3  2  1  0
 15  8  2  0
 11  7  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA88298

   2-(Isoquinolin-5-ylamino)cyclopropan-1-ol

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: 200.24

Molecular Weight (Monoisotopic): 200.0950

AlogP: 1.78

#Rotatable Bonds: 2

Polar Surface Area: 45.15

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.43

CX LogP: 0.54

CX LogD: 0.53

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.78

Np Likeness Score: -0.48

References

1. Srivastava SK, Chauhan P, Agarwal S, Bhaduri A, Singh S, Fatma N, Chatterjee R, Bose C, Srivastava V.  (1996)  Syntheses and antifilarial profile of 5-amino and 5,8-diamino-isoquinoline derivatives: A new class of antifilarial agents,  6  (22): [10.1016/S0960-894X(96)00458-1]

Source

Source(1):

• Scientific Literature