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

ID: ALA4868207

PubChem CID: 164624620

Max Phase: Preclinical

Molecular Formula: C25H20N4OS

Molecular Weight: 424.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(-c3nc4ccccc4[nH]3)nc(SCc3ccccc3)n2)cc1

Standard InChI:  InChI=1S/C25H20N4OS/c1-30-19-13-11-18(12-14-19)22-15-23(24-26-20-9-5-6-10-21(20)27-24)29-25(28-22)31-16-17-7-3-2-4-8-17/h2-15H,16H2,1H3,(H,26,27)

Standard InChI Key:  BSHQLPADIVCQOU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4868207

   ---

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: 424.53

Molecular Weight (Monoisotopic): 424.1358

AlogP: 5.99

#Rotatable Bonds: 6

Polar Surface Area: 63.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.35

CX Basic pKa: 2.39

CX LogP: 6.55

CX LogD: 6.55

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.27

Np Likeness Score: -1.21

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