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

ID: ALA5173318

PubChem CID: 168276439

Max Phase: Preclinical

Molecular Formula: C31H28N6O4S2

Molecular Weight: 612.74

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5c(sc4n3)CCc3cn(S(=O)(=O)c4ccccc4)cc3-5)cc2)no1

Standard InChI:  InChI=1S/C31H28N6O4S2/c1-31(2,3)26-15-27(35-41-26)34-29(38)32-21-12-9-19(10-13-21)24-18-37-28-23-17-36(43(39,40)22-7-5-4-6-8-22)16-20(23)11-14-25(28)42-30(37)33-24/h4-10,12-13,15-18H,11,14H2,1-3H3,(H2,32,34,35,38)

Standard InChI Key:  JLHKDOXRJWIAFW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5173318

   ---

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: 612.74

Molecular Weight (Monoisotopic): 612.1613

AlogP: 6.80

#Rotatable Bonds: 5

Polar Surface Area: 123.53

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.27

CX Basic pKa: 3.83

CX LogP: 6.67

CX LogD: 6.62

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.22

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