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

ID: ALA4581480

Chembl Id: CHEMBL4581480

PubChem CID: 155561370

Max Phase: Preclinical

Molecular Formula: C31H27N3O3

Molecular Weight: 489.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-c2nc3ccccc3n2CCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C31H27N3O3/c35-29(33(21-23-9-3-1-4-10-23)22-24-11-5-2-6-12-24)19-20-34-28-14-8-7-13-27(28)32-30(34)25-15-17-26(18-16-25)31(36)37/h1-18H,19-22H2,(H,36,37)

Standard InChI Key:  JBLWBECQZRGSGN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4581480

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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: 489.58

Molecular Weight (Monoisotopic): 489.2052

AlogP: 6.02

#Rotatable Bonds: 9

Polar Surface Area: 75.43

Molecular Species: ACID

HBA: 4

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: 4.79

CX LogD: 2.81

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -1.10

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