2-(5-tert-Butyl-2-hydroxy-phenyl)-3H-benzoimidazole-5-carboxamidine

ID: ALA40096

Chembl Id: CHEMBL40096

PubChem CID: 136109169

Max Phase: Preclinical

Molecular Formula: C18H20N4O

Molecular Weight: 308.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(O)c(-c2nc3cc(C(=N)N)ccc3[nH]2)c1

Standard InChI:  InChI=1S/C18H20N4O/c1-18(2,3)11-5-7-15(23)12(9-11)17-21-13-6-4-10(16(19)20)8-14(13)22-17/h4-9,23H,1-3H3,(H3,19,20)(H,21,22)

Standard InChI Key:  ZIMJUFRKVSPTNV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA40096

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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: 308.39

Molecular Weight (Monoisotopic): 308.1637

AlogP: 3.52

#Rotatable Bonds: 2

Polar Surface Area: 98.78

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.35

CX Basic pKa: 10.63

CX LogP: 2.98

CX LogD: 1.42

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.43

Np Likeness Score: -0.66

References

1. Weidner-Wells MA, Ohemeng KA, Nguyen VN, Fraga-Spano S, Macielag MJ, Werblood HM, Foleno BD, Webb GC, Barrett JF, Hlasta DJ..  (2001)  Amidino benzimidazole inhibitors of bacterial two-component systems.,  11  (12): [PMID:11412977] [10.1016/s0960-894x(01)00024-5]

Source

Source(1):

• Scientific Literature