N-{[4-(2-Chlorophenyl)piperazin-1-yl]-(imino)methyl}guanidine dihydrochloride

ID: ALA4172220

Chembl Id: CHEMBL4172220

PubChem CID: 145950091

Max Phase: Preclinical

Molecular Formula: C12H19Cl3N6

Molecular Weight: 280.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.N=C(N)/N=C(\N)N1CCN(c2ccccc2Cl)CC1

Standard InChI:  InChI=1S/C12H17ClN6.2ClH/c13-9-3-1-2-4-10(9)18-5-7-19(8-6-18)12(16)17-11(14)15;;/h1-4H,5-8H2,(H5,14,15,16,17);2*1H

Standard InChI Key:  TXRPBEBWAGQZIS-UHFFFAOYSA-N

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: 280.76

Molecular Weight (Monoisotopic): 280.1203

AlogP: 0.67

#Rotatable Bonds: 1

Polar Surface Area: 94.73

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.86

CX LogP: 0.98

CX LogD: -1.33

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.52

Np Likeness Score: -1.23

References

1. 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