Botsutinib

ID: ALA4762015

PubChem CID: 162659548

Max Phase: Preclinical

Molecular Formula: C27H31Cl2N5O3

Molecular Weight: 544.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(Nc2c(C#N)c(C)nc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl

Standard InChI:  InChI=1S/C27H31Cl2N5O3/c1-17-19(16-30)27(32-23-15-24(35-3)21(29)13-20(23)28)18-12-25(36-4)26(14-22(18)31-17)37-11-5-6-34-9-7-33(2)8-10-34/h12-15H,5-11H2,1-4H3,(H,31,32)

Standard InChI Key:  UERVRFHXFKTUAC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4762015

   ---

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: 544.48

Molecular Weight (Monoisotopic): 543.1804

AlogP: 5.50

#Rotatable Bonds: 9

Polar Surface Area: 82.88

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.03

CX LogP: 4.22

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -1.34

References

1.  (2020)  Compositions and methods for treating beta-globinopathies, 

Source

Source(1):

• Patent Bioactivity Data