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

ID: ALA5206333

PubChem CID: 168295642

Max Phase: Preclinical

Molecular Formula: C26H26N6O2S

Molecular Weight: 486.60

Names and Identifiers

Canonical SMILES:  Cn1cc2c(c1)-c1c(sc3nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn13)CC2

Standard InChI:  InChI=1S/C26H26N6O2S/c1-26(2,3)21-11-22(30-34-21)29-24(33)27-17-8-5-15(6-9-17)19-14-32-23-18-13-31(4)12-16(18)7-10-20(23)35-25(32)28-19/h5-6,8-9,11-14H,7,10H2,1-4H3,(H2,27,29,30,33)

Standard InChI Key:  NQRQJUYGBOBQOV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5206333

   ---

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: 486.60

Molecular Weight (Monoisotopic): 486.1838

AlogP: 6.10

#Rotatable Bonds: 3

Polar Surface Area: 89.39

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.27

CX Basic pKa: 3.85

CX LogP: 5.96

CX LogD: 5.91

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -1.67

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