1-Allyl-3-(6-butyl-1H-benzo[d]imidazole-2-yl)urea

ID: ALA5191226

Chembl Id: CHEMBL5191226

PubChem CID: 163361725

Max Phase: Preclinical

Molecular Formula: C15H20N4O

Molecular Weight: 272.35

Names and Identifiers

Canonical SMILES:  C=CCNC(=O)Nc1nc2ccc(CCCC)cc2[nH]1

Standard InChI:  InChI=1S/C15H20N4O/c1-3-5-6-11-7-8-12-13(10-11)18-14(17-12)19-15(20)16-9-4-2/h4,7-8,10H,2-3,5-6,9H2,1H3,(H3,16,17,18,19,20)

Standard InChI Key:  YJDBUSLYWMYPRH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5191226

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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: 272.35

Molecular Weight (Monoisotopic): 272.1637

AlogP: 3.21

#Rotatable Bonds: 6

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: 3.65

CX LogD: 3.63

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.71

Np Likeness Score: -1.20

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