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

ID: ALA5190625

PubChem CID: 168280372

Max Phase: Preclinical

Molecular Formula: C32H37N7O2S

Molecular Weight: 583.76

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5c(sc4n3)CCc3cn(CCCN4CCCC4)cc3-5)cc2)no1

Standard InChI:  InChI=1S/C32H37N7O2S/c1-32(2,3)27-17-28(36-41-27)35-30(40)33-23-10-7-21(8-11-23)25-20-39-29-24-19-38(16-6-15-37-13-4-5-14-37)18-22(24)9-12-26(29)42-31(39)34-25/h7-8,10-11,17-20H,4-6,9,12-16H2,1-3H3,(H2,33,35,36,40)

Standard InChI Key:  LLLSVUBIUCIARS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5190625

   ---

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: 583.76

Molecular Weight (Monoisotopic): 583.2729

AlogP: 7.05

#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: 8.27

CX Basic pKa: 10.15

CX LogP: 4.91

CX LogD: 4.07

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -1.69

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