SID47204099

ID: ALA1507048

Chembl Id: CHEMBL1507048

Cas Number: 5805-83-4

PubChem CID: 759305

Max Phase: Preclinical

Molecular Formula: C15H14N2

Molecular Weight: 222.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2ccccc2n1Cc1ccccc1

Standard InChI:  InChI=1S/C15H14N2/c1-12-16-14-9-5-6-10-15(14)17(12)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3

Standard InChI Key:  UFSXKKJZEMLAJF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1507048

   1-Benzyl-2-methylbenzimidazole

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: 222.29

Molecular Weight (Monoisotopic): 222.1157

AlogP: 3.39

#Rotatable Bonds: 2

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.86

CX LogP: 3.33

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.65

Np Likeness Score: -1.56

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. Dietrich JD,Longenecker KL,Wilson NS,Goess C,Panchal SC,Swann SL,Petros AM,Hobson AD,Ihle D,Song D,Richardson P,Comess KM,Cox PB,Dombrowski A,Sarris K,Donnelly-Roberts DL,Duignan DB,Gomtsyan A,Jung P,Krueger AC,Mathieu S,McClure A,Stoll VS,Wetter J,Mankovich JA,Hajduk PJ,Vasudevan A,Stoffel RH,Sun C.  (2021)  Development of Orally Efficacious Allosteric Inhibitors of TNFα via Fragment-Based Drug Design.,  64  (1.0): [PMID:33378180] [10.1021/acs.jmedchem.0c01280]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays