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

ID: ALA5189185

PubChem CID: 168280071

Max Phase: Preclinical

Molecular Formula: C33H39N7O2S

Molecular Weight: 597.79

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5c(sc4n3)CCc3cn(CCCN4CCCCC4)cc3-5)cc2)no1

Standard InChI:  InChI=1S/C33H39N7O2S/c1-33(2,3)28-18-29(37-42-28)36-31(41)34-24-11-8-22(9-12-24)26-21-40-30-25-20-39(17-7-16-38-14-5-4-6-15-38)19-23(25)10-13-27(30)43-32(40)35-26/h8-9,11-12,18-21H,4-7,10,13-17H2,1-3H3,(H2,34,36,37,41)

Standard InChI Key:  XERYTWVFKVCJHJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5189185

   ---

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: 597.79

Molecular Weight (Monoisotopic): 597.2886

AlogP: 7.44

#Rotatable Bonds: 7

Polar Surface Area: 92.63

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.26

CX Basic pKa: 10.02

CX LogP: 5.41

CX LogD: 4.57

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.20

Np Likeness Score: -1.66

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