4-{[4-(4-Aminophenyl)pyrimidin-2-yl]amino}benzenesulfonamide

ID: ALA3970026

Chembl Id: CHEMBL3970026

PubChem CID: 117073666

Max Phase: Preclinical

Molecular Formula: C16H15N5O2S

Molecular Weight: 341.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1

Standard InChI:  InChI=1S/C16H15N5O2S/c17-12-3-1-11(2-4-12)15-9-10-19-16(21-15)20-13-5-7-14(8-6-13)24(18,22)23/h1-10H,17H2,(H2,18,22,23)(H,19,20,21)

Standard InChI Key:  AMKDEZDYOVOKFP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3970026

   4-[[4-(4-Aminophenyl)pyrimidin-2-yl]amino]benzenesulfonamide

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: 341.40

Molecular Weight (Monoisotopic): 341.0946

AlogP: 2.12

#Rotatable Bonds: 4

Polar Surface Area: 123.99

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.67

CX Basic pKa: 3.38

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -1.49

References

1. Shin Y, Lim SM, Yan HH, Jung S, Fang Z, Jung KH, Hong SS, Hong S..  (2016)  Optimization and biological evaluation of aminopyrimidine-based IκB kinase β inhibitors with potent anti-inflammatory effects.,  123  [PMID:27517803] [10.1016/j.ejmech.2016.07.075]

Source

Source(1):

• Scientific Literature