Lestaurtinib

ID: ALA4784666

PubChem CID: 162666043

Max Phase: Preclinical

Molecular Formula: C28H25N3O3

Molecular Weight: 451.53

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H25N3O3/c1-27(33-3)13-12-20-30-18-10-6-4-8-15(18)22-23-17(14-29-26(23)32)21-16-9-5-7-11-19(16)31(25(21)24(22)30)28(27,2)34-20/h4-11,20H,12-14H2,1-3H3,(H,29,32)/t20-,27-,28+/m1/s1

Standard InChI Key:  GLYKNMXTUIMIIR-NFTQTCPJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4784666

   ---

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: 451.53

Molecular Weight (Monoisotopic): 451.1896

AlogP: 5.55

#Rotatable Bonds: 1

Polar Surface Area: 57.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.47

CX Basic pKa: ┄

CX LogP: 4.63

CX LogD: 4.63

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: 1.03

References

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

Source

Source(1):

• Patent Bioactivity Data