(Z)-N-(4-amino-1H-imidazol-2(3H)-ylidene)-1H-benzo[d]imidazol-2-amine

ID: ALA1927317

Chembl Id: CHEMBL1927317

PubChem CID: 56969912

Max Phase: Preclinical

Molecular Formula: C10H10N6

Molecular Weight: 214.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1c[nH]/c(=N/c2nc3ccccc3[nH]2)[nH]1

Standard InChI:  InChI=1S/C10H10N6/c11-8-5-12-9(15-8)16-10-13-6-3-1-2-4-7(6)14-10/h1-5H,11H2,(H3,12,13,14,15,16)

Standard InChI Key:  LOJXJTBBIUTSGN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1927317

   2-N-(1H-benzimidazol-2-yl)-1H-imidazole-2,5-diamine

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: 214.23

Molecular Weight (Monoisotopic): 214.0967

AlogP: 1.03

#Rotatable Bonds: 1

Polar Surface Area: 98.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.84

CX Basic pKa: 7.46

CX LogP: 0.27

CX LogD: 0.27

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.49

Np Likeness Score: -0.78

References

1. Soliman AM, Mohamed SK, El Remaily MA, Abdel-Ghany H..  (2012)  Synthesis and biological activity of dihydroimidazole and 3,4-dihydrobenzo[4,5]imidazo[1,2-a][1,3,5]triazins.,  47  [PMID:22093758] [10.1016/j.ejmech.2011.10.034]

Source

Source(1):

• Scientific Literature