Midostaurin

ID: ALA4790597

Chembl Id: CHEMBL4790597

PubChem CID: 162671982

Max Phase: Preclinical

Molecular Formula: C35H30N4O3

Molecular Weight: 554.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C(=O)c1ccccc1)[C@@H]1C[C@@]2(C)O[C@@](C)(C1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4

Standard InChI:  InChI=1S/C35H30N4O3/c1-34-17-21(37(3)33(41)20-11-5-4-6-12-20)18-35(2,42-34)39-26-16-10-8-14-23(26)28-29-24(19-36-32(29)40)27-22-13-7-9-15-25(22)38(34)30(27)31(28)39/h4-16,21H,17-19H2,1-3H3,(H,36,40)/t21-,34-,35+/m0/s1

Standard InChI Key:  QYLDXHOHZQGQOG-XJZBHSCCSA-N

Alternative Forms

1. Parent:

   

   ALA4790597

   ---

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: 554.65

Molecular Weight (Monoisotopic): 554.2318

AlogP: 6.46

#Rotatable Bonds: 2

Polar Surface Area: 68.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.46

CX Basic pKa:

CX LogP: 5.94

CX LogD: 5.94

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.27

Np Likeness Score: 0.18

References

1. Sellmer A,Pilsl B,Beyer M,Pongratz H,Wirth L,Elz S,Dove S,Henninger SJ,Spiekermann K,Polzer H,Klaeger S,Kuster B,Böhmer FD,Fiebig HH,Krämer OH,Mahboobi S.  (2020)  A series of novel aryl-methanone derivatives as inhibitors of FMS-like tyrosine kinase 3 (FLT3) in FLT3-ITD-positive acute myeloid leukemia.,  193  [PMID:32199135] [10.1016/j.ejmech.2020.112232]

Source

Source(1):

• Scientific Literature