AZD-6244

ID: ALA1614701

Chembl Id: CHEMBL1614701

Cas Number: 606143-52-6

PubChem CID: 10127622

Product Number: S125580B

Max Phase: Approved

First Approval: 2020

Molecular Formula: C17H15BrClFN4O3

Molecular Weight: 457.69

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Azd-6244 | Selumetinib | ARRY-142886 | ARRY-886 | AZD-6244 | AZD6244 | Selumetinib|606143-52-6|AZD6244|ARRY-142886|AZD 6244|5-[(4-BROMO-2-CHLOROPHENYL)AMINO]-4-FLUORO-N-(2-HYDROXYETHOXY)-1-METHYL-1H-BENZIMIDAZOLE-6-CARBOXAMIDE|AZD-6244|ARRY 142886|Selumetinib (AZD6244)|ARRY-886|selumetinibum|UNII-6UH91I579U|5-((4-bromo-2-chlorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzo[d]imidazole-6-carboxamide|6UH91I579U|ARRY142886|Selumetinib [USAN:INN]|Koselugo|DTXSID3048944|CHEBI:90227|5-(4Show More⌵

Synonyms from Alternative Forms(9): Selumetinib sulfate | Azd-6244 hydrogen sulphate | Azd6244 hydrogen sulphate | Selumetinib sulphate | AZD-6244 HYD-SULFATE | AZD-6244 HYDROGEN SULFATE | AZD6244 HYD-SULFATE | AZD6244 HYDROGEN SULFATE | Koselugo

Canonical SMILES:  Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21

Standard InChI:  InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)

Standard InChI Key:  CYOHGALHFOKKQC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1614701

   SELUMETINIB

2. Alternative Forms:

   

   ALA1614701

   Selumetinib sulfate

Molecule Features

Natural Product: No

Oral: Yes

Chemical Probe: Yes

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: Yes

Black Box: No

Chirality: Yes

Availability: Yes

Prodrug: No

Calculated Properties

Molecular Weight: 457.69

Molecular Weight (Monoisotopic): 456.0000

AlogP: 3.53

#Rotatable Bonds: 6

Polar Surface Area: 88.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.26

CX Basic pKa: 5.07

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.39

Np Likeness Score: -1.23

References

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Source

Source(10):

• Scientific Literature
• Sanger Institute Genomics of Drug Sensitivity in Cancer
• PubChem BioAssays
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• WHO Anatomical Therapeutic Chemical Classification
• Kuster lab chemical proteomics drug profiling
• EUbOPEN Chemogenomic Library
• IMI-CARE SARS-CoV-2 Data
• Literature data from EUbOPEN Chemogenomic Library