ID: ALA576982

Max Phase: Approved

First Approval: 2023

Molecular Formula: C29H32N6O4S

Molecular Weight: 560.68

Molecule Type: Small molecule

Representations

Synonyms (7): Ac-220 | Quizartinib | AC-010220 | AC-220 | AC010220 | AC220 | ASP-2689
Synonyms from Alternative Forms(7):

Canonical SMILES:  CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1

Standard InChI:  InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)

Standard InChI Key:  CVWXJKQAOSCOAB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: Yes

Chemical Probe: Yes

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: Yes

Chirality: Yes

Availability: Yes

Prodrug: No

Properties

Molecular Weight: 560.68

Molecular Weight (Monoisotopic): 560.2206

AlogP: 5.86

#Rotatable Bonds: 7

Polar Surface Area: 106.16

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.28

CX Basic pKa: 6.61

CX LogP: 4.99

CX LogD: 5.05

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: -2.19

References

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Source

Source(11):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• BindingDB Database
• WHO Anatomical Therapeutic Chemical Classification
• Kuster lab chemical proteomics drug profiling
• SARS-CoV-2 Screening Data 2020-21
• EUbOPEN Chemogenomic Library
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6