1-(4-(4-Amino-7-(3-morpholinopropyl)-7H-pyrrolo[2,3-d]-pyrimidin-5-yl)phenyl)-3-(5-(tert-butyl)isoxazol-3-yl)urea

ID: ALA4572804

PubChem CID: 155563426

Max Phase: Preclinical

Molecular Formula: C27H34N8O3

Molecular Weight: 518.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCCN4CCOCC4)c4ncnc(N)c34)cc2)no1

Standard InChI:  InChI=1S/C27H34N8O3/c1-27(2,3)21-15-22(33-38-21)32-26(36)31-19-7-5-18(6-8-19)20-16-35(25-23(20)24(28)29-17-30-25)10-4-9-34-11-13-37-14-12-34/h5-8,15-17H,4,9-14H2,1-3H3,(H2,28,29,30)(H2,31,32,33,36)

Standard InChI Key:  DFFNBUFTNUREFC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4572804

   ---

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: 518.62

Molecular Weight (Monoisotopic): 518.2754

AlogP: 4.33

#Rotatable Bonds: 7

Polar Surface Area: 136.36

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.27

CX Basic pKa: 7.78

CX LogP: 3.19

CX LogD: 2.96

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: -1.59

References

1. Yuan X, Chen Y, Zhang W, He J, Lei L, Tang M, Liu J, Li M, Dou C, Yang T, Yang L, Yang S, Wei Y, Peng A, Niu T, Xiang M, Ye H, Chen L..  (2019)  Identification of Pyrrolo[2,3- d]pyrimidine-Based Derivatives as Potent and Orally Effective Fms-like Tyrosine Receptor Kinase 3 (FLT3) Inhibitors for Treating Acute Myelogenous Leukemia.,  62  (8): [PMID:30939008] [10.1021/acs.jmedchem.9b00223]

Source

Source(1):

• Scientific Literature