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

ID: ALA4162640

Chembl Id: CHEMBL4162640

PubChem CID: 145957996

Max Phase: Preclinical

Molecular Formula: C10H18Cl2N8

Molecular Weight: 248.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.N=C(N)/N=C(\N)N1CCN(c2ncccn2)CC1

Standard InChI:  InChI=1S/C10H16N8.2ClH/c11-8(12)16-9(13)17-4-6-18(7-5-17)10-14-2-1-3-15-10;;/h1-3H,4-7H2,(H5,11,12,13,16);2*1H

Standard InChI Key:  HWFNNZRBTGBIEH-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: 248.29

Molecular Weight (Monoisotopic): 248.1498

AlogP: -1.19

#Rotatable Bonds: 1

Polar Surface Area: 120.51

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.88

CX LogP: -0.86

CX LogD: -3.16

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.42

Np Likeness Score: -1.33

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