N-(4-(5-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-1H-benzoimidazol-1-yl)phenyl)acetamide

ID: ALA5196221

PubChem CID: 163322395

Max Phase: Preclinical

Molecular Formula: C28H30N4O2

Molecular Weight: 454.57

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(-n2cnc3cc(-c4ccc(OCCN5CCCCC5)cc4)ccc32)cc1

Standard InChI:  InChI=1S/C28H30N4O2/c1-21(33)30-24-8-10-25(11-9-24)32-20-29-27-19-23(7-14-28(27)32)22-5-12-26(13-6-22)34-18-17-31-15-3-2-4-16-31/h5-14,19-20H,2-4,15-18H2,1H3,(H,30,33)

Standard InChI Key:  GAXVYKWKQSGVIF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.6174   -1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315   -2.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8938    1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    1.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919    0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439    2.4457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 32 34  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5196221

   ---

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: 454.57

Molecular Weight (Monoisotopic): 454.2369

AlogP: 5.52

#Rotatable Bonds: 7

Polar Surface Area: 59.39

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.83

CX LogP: 4.74

CX LogD: 3.29

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -1.48

References

1. Dokla EME, Abdel-Aziz AK, Milik SN, McPhillie MJ, Minucci S, Abouzid KAM..  (2022)  Discovery of a benzimidazole-based dual FLT3/TrKA inhibitor targeting acute myeloid leukemia.,  56  [PMID:35033885] [10.1016/j.bmc.2021.116596]

Source

Source(1):

• Scientific Literature