2-(4-iodophenyl)guanidine

ID: ALA4100146

Cas Number: 45964-99-6

PubChem CID: 11265456

Max Phase: Preclinical

Molecular Formula: C7H8IN3

Molecular Weight: 261.07

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(N)=Nc1ccc(I)cc1

Standard InChI:  InChI=1S/C7H8IN3/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H,(H4,9,10,11)

Standard InChI Key:  JMWQDIKJRCJGMY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   17.6012   -3.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6001   -4.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3081   -4.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0178   -4.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0149   -3.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3063   -3.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3039   -2.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0104   -1.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0079   -1.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7193   -2.2861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3079   -5.5621    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
  3 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4100146

   N-(4-Iodo-phenyl)-guanidine

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: 261.07

Molecular Weight (Monoisotopic): 260.9763

AlogP: 1.20

#Rotatable Bonds: 1

Polar Surface Area: 64.40

Molecular Species: BASE

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.71

CX LogP: 1.51

CX LogD: -0.03

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.45

Np Likeness Score: -1.21

References

1. Pan X, Iyer KA, Liu H, Sweet DH, Dukat M..  (2017)  A new chemotype inhibitor for the human organic cation transporter 3 (hOCT3).,  27  (18): [PMID:28811134] [10.1016/j.bmcl.2017.08.008]

Source

Source(1):

• Scientific Literature