1-(5-(tert-butyl)isoxazol-3-yl)-3-(4-(2-(2-morpholinoethyl)-4,5-dihydro-2H-imidazo[2',1':2,3]thiazolo[4,5-e]isoindol-8-yl)phenyl)urea

ID: ALA5209513

PubChem CID: 168296670

Max Phase: Preclinical

Molecular Formula: C31H35N7O3S

Molecular Weight: 585.73

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5c(sc4n3)CCc3cn(CCN4CCOCC4)cc3-5)cc2)no1

Standard InChI:  InChI=1S/C31H35N7O3S/c1-31(2,3)26-16-27(35-41-26)34-29(39)32-22-7-4-20(5-8-22)24-19-38-28-23-18-37(11-10-36-12-14-40-15-13-36)17-21(23)6-9-25(28)42-30(38)33-24/h4-5,7-8,16-19H,6,9-15H2,1-3H3,(H2,32,34,35,39)

Standard InChI Key:  KBVHZRRTESSXEA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5209513

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 585.73

Molecular Weight (Monoisotopic): 585.2522

AlogP: 5.89

#Rotatable Bonds: 6

Polar Surface Area: 101.86

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.32

CX Basic pKa: 7.28

CX LogP: 5.51

CX LogD: 5.45

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.26

Np Likeness Score: -1.78

References

1. Cilibrasi V, Spanò V, Bortolozzi R, Barreca M, Raimondi MV, Rocca R, Maruca A, Montalbano A, Alcaro S, Ronca R, Viola G, Barraja P..  (2022)  Synthesis of 2H-Imidazo[2',1':2,3] [1,3]thiazolo[4,5-e]isoindol-8-yl-phenylureas with promising therapeutic features for the treatment of acute myeloid leukemia (AML) with FLT3/ITD mutations.,  235  [PMID:35339838] [10.1016/j.ejmech.2022.114292]

Source

Source(1):

• Scientific Literature