1-benzyl-3-carbamimidoyl-guanidine

ID: ALA3628706

Chembl Id: CHEMBL3628706

Cas Number: 18030-95-0

PubChem CID: 15006

Max Phase: Preclinical

Molecular Formula: C9H13N5

Molecular Weight: 191.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)NC(=N)NCc1ccccc1

Standard InChI:  InChI=1S/C9H13N5/c10-8(11)14-9(12)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H6,10,11,12,13,14)

Standard InChI Key:  IBWXAMPUVRBFIS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3628706

   2-Benzyl-1-(diaminomethylidene)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: 191.24

Molecular Weight (Monoisotopic): 191.1171

AlogP: 0.19

#Rotatable Bonds: 2

Polar Surface Area: 97.78

Molecular Species: BASE

HBA: 2

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 11.90

CX LogP: 0.54

CX LogD: -4.03

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.34

Np Likeness Score: -0.34

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. Tonelli M, Espinoza S, Gainetdinov RR, Cichero E..  (2017)  Novel biguanide-based derivatives scouted as TAAR1 agonists: Synthesis, biological evaluation, ADME prediction and molecular docking studies.,  127  [PMID:27823885] [10.1016/j.ejmech.2016.10.058]

Source

Source(1):

• Scientific Literature