US8889696, Staurosporine::US9051313, Staurosporine

ID: ALA3975634

Chembl Id: CHEMBL3975634

PubChem CID: 134152965

Max Phase: Preclinical

Molecular Formula: C27H24N4O3

Molecular Weight: 452.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN[C@H]1CC2OC([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(O)=NC4

Standard InChI:  InChI=1S/C27H24N4O3/c1-28-16-11-19-30-17-9-5-4-8-14(17)21-22-15(12-29-26(22)32)20-13-7-3-6-10-18(13)31(23(20)24(21)30)27(34-19)25(16)33-2/h3-10,16,19,25,27-28H,11-12H2,1-2H3,(H,29,32)/t16-,19?,25-,27?/m0/s1

Standard InChI Key:  YISMQBFJYDFMAL-MCGZHFTPSA-N

Alternative Forms

1. Parent:

   

   ALA3975634

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 452.51

Molecular Weight (Monoisotopic): 452.1848

AlogP: 4.75

#Rotatable Bonds: 2

Polar Surface Area: 72.94

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.75

CX Basic pKa: 9.52

CX LogP: 2.72

CX LogD: 2.37

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: 0.79

References

1.  (2014)  Substituted pyrido[2,3-d]pyrimidin-7(8H)-ones and therapeutic uses thereof, 

Source

Source(1):

• BindingDB Database