4-{2-[(4-Iodobenzyl)amino]-6-(trifluoromethyl)pyrimidin-4-yl}benzene-sulfonamide

ID: ALA3774963

Chembl Id: CHEMBL3774963

PubChem CID: 127034425

Max Phase: Preclinical

Molecular Formula: C18H14F3IN4O2S

Molecular Weight: 534.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(I)cc3)n2)cc1

Standard InChI:  InChI=1S/C18H14F3IN4O2S/c19-18(20,21)16-9-15(12-3-7-14(8-4-12)29(23,27)28)25-17(26-16)24-10-11-1-5-13(22)6-2-11/h1-9H,10H2,(H2,23,27,28)(H,24,25,26)

Standard InChI Key:  HYVSMLRHBKHYIA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3774963

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 534.30

Molecular Weight (Monoisotopic): 533.9834

AlogP: 4.03

#Rotatable Bonds: 5

Polar Surface Area: 97.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.06

CX Basic pKa: 3.01

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -1.82

References

1. Tietz O, Dzandzi J, Bhardwaj A, Valliant JF, Wuest F..  (2016)  Design and synthesis of [(125)I]Pyricoxib: A novel (125)I-labeled cyclooxygenase-2 (COX-2) inhibitors.,  26  (6): [PMID:26898334] [10.1016/j.bmcl.2016.02.029]

Source

Source(1):

• Scientific Literature