2-(4-(4-bromo-2,3-dimethylphenylamino)-6-chloropyrimidin-2-ylthio)acetic acid

ID: ALA4533202

Chembl Id: CHEMBL4533202

PubChem CID: 24828803

Max Phase: Preclinical

Molecular Formula: C14H13BrClN3O2S

Molecular Weight: 402.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(Br)ccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C

Standard InChI:  InChI=1S/C14H13BrClN3O2S/c1-7-8(2)10(4-3-9(7)15)17-12-5-11(16)18-14(19-12)22-6-13(20)21/h3-5H,6H2,1-2H3,(H,20,21)(H,17,18,19)

Standard InChI Key:  BRXAIWWDESPYDF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4533202

   2-[4-(4-Bromo-2,3-dimethylanilino)-6-chloropyrimidin-2-yl]sulfanylacetic acid

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: 402.70

Molecular Weight (Monoisotopic): 400.9600

AlogP: 4.43

#Rotatable Bonds: 5

Polar Surface Area: 75.11

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.62

CX Basic pKa: 3.74

CX LogP: 4.35

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.44

Np Likeness Score: -1.42

References

1. Pollinger J, Gellrich L, Schierle S, Kilu W, Schmidt J, Kalinowsky L, Ohrndorf J, Kaiser A, Heering J, Proschak E, Merk D..  (2019)  Tuning Nuclear Receptor Selectivity of Wy14,643 towards Selective Retinoid X Receptor Modulation.,  62  (4): [PMID:30702885] [10.1021/acs.jmedchem.8b01848]

Source

Source(1):

• Scientific Literature