4-(4-(1-(4-(thiiran-2-ylmethylsulfonyl)phenyl)-1H-1,2,3-triazol-4-yl)phenyl)pyridine

ID: ALA4516243

PubChem CID: 155540134

Max Phase: Preclinical

Molecular Formula: C22H18N4O2S2

Molecular Weight: 434.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(CC1CS1)c1ccc(-n2cc(-c3ccc(-c4ccncc4)cc3)nn2)cc1

Standard InChI:  InChI=1S/C22H18N4O2S2/c27-30(28,15-20-14-29-20)21-7-5-19(6-8-21)26-13-22(24-25-26)18-3-1-16(2-4-18)17-9-11-23-12-10-17/h1-13,20H,14-15H2

Standard InChI Key:  YCXZBBJJRRZVJF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.8421   -3.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5501   -3.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2598   -3.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0498   -1.2271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7389   -1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912   -2.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1120   -1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -1.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338   -2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4516243

   ---

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: 434.55

Molecular Weight (Monoisotopic): 434.0871

AlogP: 3.89

#Rotatable Bonds: 6

Polar Surface Area: 77.74

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.99

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -1.49

References

1. Pathania S, Narang RK, Rawal RK..  (2019)  Role of sulphur-heterocycles in medicinal chemistry: An update.,  180  [PMID:31330449] [10.1016/j.ejmech.2019.07.043]

Source

Source(1):

• Scientific Literature