4-(1-(3-(4-(tert-butyl)phenoxy)-3-oxopropyl)-1H-benzo[d]imidazol-2-yl)benzoic acid

ID: ALA4467331

Chembl Id: CHEMBL4467331

PubChem CID: 141483240

Max Phase: Preclinical

Molecular Formula: C27H26N2O4

Molecular Weight: 442.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(OC(=O)CCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C27H26N2O4/c1-27(2,3)20-12-14-21(15-13-20)33-24(30)16-17-29-23-7-5-4-6-22(23)28-25(29)18-8-10-19(11-9-18)26(31)32/h4-15H,16-17H2,1-3H3,(H,31,32)

Standard InChI Key:  BWYCYUFGRZXXPX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4467331

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 442.52

Molecular Weight (Monoisotopic): 442.1893

AlogP: 5.69

#Rotatable Bonds: 6

Polar Surface Area: 81.42

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.73

CX Basic pKa: 5.07

CX LogP: 5.05

CX LogD: 3.07

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -1.07

References

1. Ma T, Huang M, Li A, Zhao F, Li D, Liu D, Zhao L..  (2019)  Design, synthesis and biological evaluation of benzimidazole derivatives as novel human Pin1 inhibitors.,  29  (14): [PMID:31103446] [10.1016/j.bmcl.2018.11.045]

Source

Source(1):

• Scientific Literature