N-carbamimidoyl-4-phenyl-piperazine-1-carboxamidine

ID: ALA3628707

Chembl Id: CHEMBL3628707

Cas Number: 786578-60-7

PubChem CID: 210890

Max Phase: Preclinical

Molecular Formula: C12H18N6

Molecular Weight: 246.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)NC(=N)N1CCN(c2ccccc2)CC1

Standard InChI:  InChI=1S/C12H18N6/c13-11(14)16-12(15)18-8-6-17(7-9-18)10-4-2-1-3-5-10/h1-5H,6-9H2,(H5,13,14,15,16)

Standard InChI Key:  LQWASOLNMNSTSB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3628707

   N-[amino(imino)methyl]-4-phenylpiperazine-1-carboximidamide

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: 246.32

Molecular Weight (Monoisotopic): 246.1593

AlogP: 0.23

#Rotatable Bonds: 1

Polar Surface Area: 92.23

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.74

CX LogP: 0.82

CX LogD: -3.67

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.42

Np Likeness Score: -1.08

References

1. Magri A, Reilly R, Scalacci N, Radi M, Hunter M, Ripoll M, Patel AH, Castagnolo D..  (2015)  Rethinking the old antiviral drug moroxydine: Discovery of novel analogues as anti-hepatitis C virus (HCV) agents.,  25  (22): [PMID:26428870] [10.1016/j.bmcl.2015.09.029]

2. Guariento S, Tonelli M, Espinoza S, Gerasimov AS, Gainetdinov RR, Cichero E..  (2018)  Rational design, chemical synthesis and biological evaluation of novel biguanides exploring species-specificity responsiveness of TAAR1 agonists.,  146  [PMID:29407948] [10.1016/j.ejmech.2018.01.059]

Source

Source(1):

• Scientific Literature