2-(hexylsulfonyl)-4-(1H-1,2,3-triazol-1-yl)pyrimidine

ID: ALA4453677

Chembl Id: CHEMBL4453677

PubChem CID: 155523301

Max Phase: Preclinical

Molecular Formula: C12H17N5O2S

Molecular Weight: 295.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCS(=O)(=O)c1nccc(-n2ccnn2)n1

Standard InChI:  InChI=1S/C12H17N5O2S/c1-2-3-4-5-10-20(18,19)12-13-7-6-11(15-12)17-9-8-14-16-17/h6-9H,2-5,10H2,1H3

Standard InChI Key:  PHWGGCNWMMXSFK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4453677

   ---

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: 295.37

Molecular Weight (Monoisotopic): 295.1103

AlogP: 1.41

#Rotatable Bonds: 7

Polar Surface Area: 90.63

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.34

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.57

Np Likeness Score: -1.42

References

1. Soheili V, Tajani AS, Ghodsi R, Bazzaz BSF..  (2019)  Anti-PqsR compounds as next-generation antibacterial agents against Pseudomonas aeruginosa: A review.,  172  [PMID:30939351] [10.1016/j.ejmech.2019.03.049]

Source

Source(1):

• Scientific Literature