ID: ALA1614701

Max Phase: Approved

First Approval: 2020

Molecular Formula: C17H15BrClFN4O3

Molecular Weight: 457.69

Molecule Type: Small molecule

Representations

Synonyms (6): Azd-6244 | Selumetinib | ARRY-142886 | ARRY-886 | AZD-6244 | AZD6244
Synonyms from Alternative Forms(6):

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

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

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: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

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