1-(6-Butyl-1H-benzo[d]imidazole-2-yl)-3-phenethylurea

ID: ALA5205577

Chembl Id: CHEMBL5205577

PubChem CID: 163361732

Max Phase: Preclinical

Molecular Formula: C20H24N4O

Molecular Weight: 336.44

Names and Identifiers

Canonical SMILES:  CCCCc1ccc2nc(NC(=O)NCCc3ccccc3)[nH]c2c1

Standard InChI:  InChI=1S/C20H24N4O/c1-2-3-7-16-10-11-17-18(14-16)23-19(22-17)24-20(25)21-13-12-15-8-5-4-6-9-15/h4-6,8-11,14H,2-3,7,12-13H2,1H3,(H3,21,22,23,24,25)

Standard InChI Key:  DCMQQXTYCKLSRE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5205577

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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: 336.44

Molecular Weight (Monoisotopic): 336.1950

AlogP: 4.27

#Rotatable Bonds: 7

Polar Surface Area: 69.81

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.80

CX Basic pKa: 2.63

CX LogP: 4.93

CX LogD: 4.92

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -1.00

References

1. Liang D, Yu C, Ma Z, Hu M, Wang J, Dong X, Du L, Li M..  (2022)  Design, synthesis and biological evaluation of new parbendazole derivatives for the treatment of HNSCC.,  238  [PMID:35576703] [10.1016/j.ejmech.2022.114450]

Source

Source(1):

• Scientific Literature