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

ID: ALA4857121

PubChem CID: 164610320

Max Phase: Preclinical

Molecular Formula: C24H17FN4S

Molecular Weight: 412.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2cc(-c3nc4ccccc4[nH]3)nc(SCc3ccccc3)n2)cc1

Standard InChI:  InChI=1S/C24H17FN4S/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:  XPGGKTZQPYIHOQ-UHFFFAOYSA-N

Molfile:  

 
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    9.1393  -21.6027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7137  -17.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4857121

   ---

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: 412.49

Molecular Weight (Monoisotopic): 412.1158

AlogP: 6.12

#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: 2.37

CX LogP: 6.85

CX LogD: 6.85

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.28

Np Likeness Score: -1.50

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