(4-((1-benzyl-1H-benzo[d]imidazol-2-yl)methyl)piperazin-1-yl)(cyclopropyl)methanone

ID: ALA4871148

PubChem CID: 44064133

Max Phase: Preclinical

Molecular Formula: C23H26N4O

Molecular Weight: 374.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(C1CC1)N1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C23H26N4O/c28-23(19-10-11-19)26-14-12-25(13-15-26)17-22-24-20-8-4-5-9-21(20)27(22)16-18-6-2-1-3-7-18/h1-9,19H,10-17H2

Standard InChI Key:  XCWSXUSSVKWSNQ-UHFFFAOYSA-N

Molfile:  

 
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   24.7251   -2.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4871148

   [4-[(1-Benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]-cyclopropylmethanone

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: 374.49

Molecular Weight (Monoisotopic): 374.2107

AlogP: 3.14

#Rotatable Bonds: 5

Polar Surface Area: 41.37

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.34

CX LogP: 3.08

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -1.78

References

1. Ma Z, Jiang L, Li B, Liang D, Feng Y, Liu L, Jiang C..  (2021)  Discovery of benzimidazole derivatives as potent and selective aldehyde dehydrogenase 1A1 (ALDH1A1) inhibitors with glucose consumption improving activity.,  46  [PMID:34403955] [10.1016/j.bmc.2021.116352]

Source

Source(1):

• Scientific Literature