1-(2,3,5,6,7,8-hexahydroisoquinolin-3-yl)guanidine

ID: ALA4764564

PubChem CID: 162660810

Max Phase: Preclinical

Molecular Formula: C10H16N4

Molecular Weight: 192.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NC1C=C2CCCCC2=CN1

Standard InChI:  InChI=1S/C10H16N4/c11-10(12)14-9-5-7-3-1-2-4-8(7)6-13-9/h5-6,9,13H,1-4H2,(H4,11,12,14)

Standard InChI Key:  CDQCFGYTKJPHKT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   14.8752   -7.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5847   -7.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7317   -7.4655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5776   -6.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2998   -7.4698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8611   -5.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0161   -7.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0128   -6.2265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1542   -7.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1505   -6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4364   -5.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7213   -6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7250   -7.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4437   -7.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0
  6 10  2  0
  7  8  2  0
  5  7  1  0
  2  5  1  0
  4  6  1  0
  7  3  1  0
  2  1  1  0
  2  4  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764564

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 192.27

Molecular Weight (Monoisotopic): 192.1375

AlogP: 0.78

#Rotatable Bonds: 1

Polar Surface Area: 73.93

Molecular Species: BASE

HBA: 2

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.57

CX LogP: 0.57

CX LogD: -1.84

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.37

Np Likeness Score: 0.48

References

1. McMullan M,Kelly B,Mihigo HB,Keogh AP,Rodriguez F,Brocos-Mosquera I,García-Bea A,Miranda-Azpiazu P,Callado LF,Rozas I.  (2021)  Di-aryl guanidinium derivatives: Towards improved α2-Adrenergic affinity and antagonist activity.,  209  [PMID:33139112] [10.1016/j.ejmech.2020.112947]

Source

Source(1):

• Scientific Literature