N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)-N''-nitroguanidine

ID: ALA144800

Chembl Id: CHEMBL144800

Cas Number: 59660-23-0

PubChem CID: 12923392

Max Phase: Preclinical

Molecular Formula: C9H16N6O2S

Molecular Weight: 272.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/N=C(/NCCSCc1[nH]cnc1C)N[N+](=O)[O-]

Standard InChI:  InChI=1S/C9H16N6O2S/c1-7-8(13-6-12-7)5-18-4-3-11-9(10-2)14-15(16)17/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,14)

Standard InChI Key:  VLQZGQSSFMDQQK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA144800

   Guanidine, N-methyl-N'-[2-[[(5-methyl-1H-imidazo

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: 272.33

Molecular Weight (Monoisotopic): 272.1055

AlogP: 0.31

#Rotatable Bonds: 6

Polar Surface Area: 108.24

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.74

CX Basic pKa: 7.63

CX LogP: -0.36

CX LogD: -0.83

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.23

Np Likeness Score: -1.48

References

1. Young RC, Durant GJ, Emmett JC, Ganellin CR, Graham MJ, Mitchell RC, Prain HD, Roantree ML..  (1986)  Dipole moment in relation to H2 receptor histamine antagonist activity for cimetidine analogues.,  29  (1): [PMID:3941412] [10.1021/jm00151a007]

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