2-Cyano-1-[4-(1H-imidazol-4-yl)butyl]-3-methylguanidine

ID: ALA1077862

Chembl Id: CHEMBL1077862

Cas Number: 52378-57-1

PubChem CID: 11983344

Max Phase: Preclinical

Molecular Formula: C10H16N6

Molecular Weight: 220.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN/C(=N\C#N)NCCCCc1c[nH]cn1

Standard InChI:  InChI=1S/C10H16N6/c1-12-10(15-7-11)14-5-3-2-4-9-6-13-8-16-9/h6,8H,2-5H2,1H3,(H,13,16)(H2,12,14,15)

Standard InChI Key:  SESBNJZEWNWYQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1077862

   1-cyano-3-[4-(1H-imidazol-5-yl)butyl]-2-methylguanidine

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: 220.28

Molecular Weight (Monoisotopic): 220.1436

AlogP: 0.38

#Rotatable Bonds: 5

Polar Surface Area: 88.89

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.74

CX LogP: 0.18

CX LogD: 0.10

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.29

Np Likeness Score: -0.75

References

1. Igel P, Geyer R, Strasser A, Dove S, Seifert R, Buschauer A..  (2009)  Synthesis and structure-activity relationships of cyanoguanidine-type and structurally related histamine H4 receptor agonists.,  52  (20): [PMID:19791743] [10.1021/jm900526h]

2. Durant GJ, Emmett JC, Ganellin CR, Miles PD, Parsons ME, Prain HD, White GR..  (1977)  Cyanoguanidine-thiourea equivalence in the development of the histamine H2-receptor antagonist, cimetidine.,  20  (7): [PMID:17751] [10.1021/jm00217a007]

Source

Source(1):

• Scientific Literature