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

ID: ALA5176979

PubChem CID: 168274992

Max Phase: Preclinical

Molecular Formula: C32H37N7O3S

Molecular Weight: 599.76

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5c(sc4n3)CCc3cn(CCCN4CCOCC4)cc3-5)cc2)no1

Standard InChI:  InChI=1S/C32H37N7O3S/c1-32(2,3)27-17-28(36-42-27)35-30(40)33-23-8-5-21(6-9-23)25-20-39-29-24-19-38(12-4-11-37-13-15-41-16-14-37)18-22(24)7-10-26(29)43-31(39)34-25/h5-6,8-9,17-20H,4,7,10-16H2,1-3H3,(H2,33,35,36,40)

Standard InChI Key:  ZHYQWWIKNGNUHL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5176979

   ---

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: 599.76

Molecular Weight (Monoisotopic): 599.2679

AlogP: 6.28

#Rotatable Bonds: 7

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: 8.40

CX Basic pKa: 7.68

CX LogP: 5.43

CX LogD: 5.22

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.23

Np Likeness Score: -1.77

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