2-Cyclohexyl-5-trifluoroethoxycarbonylamino-6-N,N-dimethylamino-1H-benzo[d]imidazole

ID: ALA3126155

Chembl Id: CHEMBL3126155

PubChem CID: 72793845

Max Phase: Preclinical

Molecular Formula: C18H23F3N4O2

Molecular Weight: 384.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)OCC(F)(F)F

Standard InChI:  InChI=1S/C18H23F3N4O2/c1-25(2)15-9-13-12(22-16(23-13)11-6-4-3-5-7-11)8-14(15)24-17(26)27-10-18(19,20)21/h8-9,11H,3-7,10H2,1-2H3,(H,22,23)(H,24,26)

Standard InChI Key:  JJDIYGXAPQNXAW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3126155

   2,2,2-trifluoroethyl N-[2-cyclohexyl-6-(dimethylamino)-1H-benzimidazol-5-yl]carbamate

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: 384.40

Molecular Weight (Monoisotopic): 384.1773

AlogP: 4.79

#Rotatable Bonds: 4

Polar Surface Area: 70.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.46

CX Basic pKa: 6.63

CX LogP: 4.42

CX LogD: 4.35

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.80

Np Likeness Score: -1.52

References

1. Awasthi D, Kumar K, Knudson SE, Slayden RA, Ojima I..  (2013)  SAR studies on trisubstituted benzimidazoles as inhibitors of Mtb FtsZ for the development of novel antitubercular agents.,  56  (23): [PMID:24266862] [10.1021/jm401468w]

Source

Source(1):

• Scientific Literature