1-benzyl-5-ethyl-N-(furan-2-ylmethyl)-1H-benzo[d]imidazol-2-amine

ID: ALA5207902

Chembl Id: CHEMBL5207902

PubChem CID: 164516841

Max Phase: Preclinical

Molecular Formula: C21H21N3O

Molecular Weight: 331.42

Names and Identifiers

Canonical SMILES:  CCc1ccc2c(c1)nc(NCc1ccco1)n2Cc1ccccc1

Standard InChI:  InChI=1S/C21H21N3O/c1-2-16-10-11-20-19(13-16)23-21(22-14-18-9-6-12-25-18)24(20)15-17-7-4-3-5-8-17/h3-13H,2,14-15H2,1H3,(H,22,23)

Standard InChI Key:  CKTHSNKTNFUNPZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5207902

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 331.42

Molecular Weight (Monoisotopic): 331.1685

AlogP: 4.85

#Rotatable Bonds: 6

Polar Surface Area: 42.99

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.81

CX LogP: 5.11

CX LogD: 5.01

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: -1.61

References

1. Chen L, Zhang Z, Tian H, Jiang S, Ji Y, Liu M, Shen J, Cao Z, Wang K..  (2022)  Synthesis of AC1903 analogs as potent transient receptor potential canonical channel 4/5 inhibitors and biological evaluation.,  68  [PMID:35653869] [10.1016/j.bmc.2022.116853]

Source

Source(1):

• Scientific Literature