1-benzyl-N-(thiophen-2-ylmethyl)-1H-benzo[d]imidazol-2-amine

ID: ALA4454505

Chembl Id: CHEMBL4454505

PubChem CID: 870327

Max Phase: Preclinical

Molecular Formula: C19H17N3S

Molecular Weight: 319.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(Cn2c(NCc3cccs3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C19H17N3S/c1-2-7-15(8-3-1)14-22-18-11-5-4-10-17(18)21-19(22)20-13-16-9-6-12-23-16/h1-12H,13-14H2,(H,20,21)

Standard InChI Key:  NYVZSYRGNGMPKL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4454505

   1-benzyl-N-(2-thienylmethyl)-1H-benzimidazol-2-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 319.43

Molecular Weight (Monoisotopic): 319.1143

AlogP: 4.76

#Rotatable Bonds: 5

Polar Surface Area: 29.85

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.43

CX LogP: 5.00

CX LogD: 4.96

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -2.06

References

1. 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]

Source

Source(1):

• Scientific Literature