2-(2-(benzylthio)-6-(4-chlorophenyl)pyrimidin-4-yl)-1H-benzo[d]imidazole

ID: ALA4866470

PubChem CID: 164620556

Max Phase: Preclinical

Molecular Formula: C24H17ClN4S

Molecular Weight: 428.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1ccc(-c2cc(-c3nc4ccccc4[nH]3)nc(SCc3ccccc3)n2)cc1

Standard InChI:  InChI=1S/C24H17ClN4S/c25-18-12-10-17(11-13-18)21-14-22(23-26-19-8-4-5-9-20(19)27-23)29-24(28-21)30-15-16-6-2-1-3-7-16/h1-14H,15H2,(H,26,27)

Standard InChI Key:  GGULCGWHPSQJRX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   18.2390  -10.8634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5304  -10.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1207  -12.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5280   -9.6409    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.2345   -9.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0711  -13.3152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.9434   -9.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9437  -10.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6517  -10.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3592  -10.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3541   -9.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6455   -9.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 22  1  0
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 30 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4866470

   ---

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: 428.95

Molecular Weight (Monoisotopic): 428.0862

AlogP: 6.63

#Rotatable Bonds: 5

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.35

CX Basic pKa: 2.35

CX LogP: 7.31

CX LogD: 7.31

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.25

Np Likeness Score: -1.42

References

1. Sun C, Zhang S, Qian P, Li Y, Deng H, Ren W, Jiang L..  (2021)  Synthesis and fungicidal activity of novel 2-(2-alkylthio-6-phenylpyrimidin-4-yl)-1H-benzimidazoles.,  47  [PMID:34157391] [10.1016/j.bmcl.2021.128210]

Source

Source(1):

• Scientific Literature