SID24803907

ID: ALA1578340

Chembl Id: CHEMBL1578340

PubChem CID: 1122134

Max Phase: Preclinical

Molecular Formula: C20H18N4

Molecular Weight: 314.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(Cn2c(NCc3ccncc3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C20H18N4/c1-2-6-17(7-3-1)15-24-19-9-5-4-8-18(19)23-20(24)22-14-16-10-12-21-13-11-16/h1-13H,14-15H2,(H,22,23)

Standard InChI Key:  SGEHOVYVDXLTFP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1578340

   1-benzyl-N-(pyridin-4-ylmethyl)benzimidazol-2-amine

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: 314.39

Molecular Weight (Monoisotopic): 314.1531

AlogP: 4.09

#Rotatable Bonds: 5

Polar Surface Area: 42.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.45

CX LogP: 3.87

CX LogD: 3.83

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -1.42

References

1. PubChem BioAssay data set, 

2. Sharma SH, Pablo JL, Montesinos MS, Greka A, Hopkins CR..  (2019)  Design, synthesis and characterization of novel N-heterocyclic-1-benzyl-1H-benzo[d]imidazole-2-amines as selective TRPC5 inhibitors leading to the identification of the selective compound, AC1903.,  29  (2): [PMID:30538066] [10.1016/j.bmcl.2018.12.007]

3. Dechering K; Duffey M.  (2022)  Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out,  [10.6019/CHEMBL4888484]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• MMV Malaria HGL