1-(2,4-dimethylbenzyl)-1H-benzo[d]imidazole

ID: ALA4777805

Chembl Id: CHEMBL4777805

PubChem CID: 162643970

Max Phase: Preclinical

Molecular Formula: C16H16N2

Molecular Weight: 236.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(Cn2cnc3ccccc32)c(C)c1

Standard InChI:  InChI=1S/C16H16N2/c1-12-7-8-14(13(2)9-12)10-18-11-17-15-5-3-4-6-16(15)18/h3-9,11H,10H2,1-2H3

Standard InChI Key:  ZOQJCHQYCMRITA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4777805

   ---

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: 236.32

Molecular Weight (Monoisotopic): 236.1313

AlogP: 3.70

#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: 5.30

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: -1.71

References

1. 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(1):

• Scientific Literature