2-(3,5-Di-tert-butyl-2-hydroxy-phenyl)-3H-benzoimidazole-5-carboxamidine

ID: ALA39634

Chembl Id: CHEMBL39634

PubChem CID: 135444636

Max Phase: Preclinical

Molecular Formula: C22H28N4O

Molecular Weight: 364.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(-c2nc3cc(C(=N)N)ccc3[nH]2)c(O)c(C(C)(C)C)c1

Standard InChI:  InChI=1S/C22H28N4O/c1-21(2,3)13-10-14(18(27)15(11-13)22(4,5)6)20-25-16-8-7-12(19(23)24)9-17(16)26-20/h7-11,27H,1-6H3,(H3,23,24)(H,25,26)

Standard InChI Key:  OIRUIZLCTOBIQB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA39634

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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: 364.49

Molecular Weight (Monoisotopic): 364.2263

AlogP: 4.81

#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: 9.92

CX Basic pKa: 10.68

CX LogP: 4.40

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.39

Np Likeness Score: -0.55

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