PKC-412

ID: ALA608533

Chembl Id: CHEMBL608533

Cas Number: 120685-11-2

PubChem CID: 9829523

Product Number: M139998

Max Phase: Approved

First Approval: 2017

Molecular Formula: C35H30N4O4

Molecular Weight: 570.65

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Midostaurin | Pkc-412 | CGP 41251 | CGP-41251 | NSC-656576 | NVP-PKC412 | PKC 412 | PKC-412 | Midostaurin|PKC412|120685-11-2|Cgp 41251|PKC-412|4'-N-Benzoylstaurosporine|Benzoylstaurosporine|RYDAPT|CGP-41251|PKC 412|UNII-ID912S5VON|ID912S5VON|NVP-PKC412|N-Benzoylstaurosporine|CHEBI:63452|NSC-656576|CHEMBL608533|CGP 41231|NSC 656576|N-((9S,10R,11R,13R)-10-methoxy-9-methyl-1-oxo-2,3,10,11,12,13-hexahydro-9,13-epoxy-1H,9H-diindolo(1,2,3-gh:3',2',1'-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-11-yl)-N-methylShow More⌵

Trade Names(1): Rydapt

Canonical SMILES:  CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4

Standard InChI:  InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1

Standard InChI Key:  BMGQWWVMWDBQGC-IIFHNQTCSA-N

Alternative Forms

1. Parent:

   

   ALA608533

   MIDOSTAURIN

Molecule Features

Natural Product: No

Oral: Yes

Chemical Probe: No

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: 570.65

Molecular Weight (Monoisotopic): 570.2267

AlogP: 5.91

#Rotatable Bonds: 3

Polar Surface Area: 77.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.51

CX Basic pKa: ┄

CX LogP: 5.43

CX LogD: 5.43

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.29

Np Likeness Score: 0.66

References

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52. European Medicines Agency, 

Source

Source(16):

• Scientific Literature
• Sanger Institute Genomics of Drug Sensitivity in Cancer
• PubChem BioAssays
• Clinical Candidates
• FDA Approved Drug Products with Therapeutic Equivalence Evaluations (Orange Book)
• USP Dictionary of USAN and International Drug Names
• K4DD Project
• Patent Bioactivity Data
• WHO Anatomical Therapeutic Chemical Classification
• British National Formulary
• Kuster lab chemical proteomics drug profiling
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6
• European Medicines Agency
• EU-OPENSCREEN dataset