4-(2-(3-(pyrrolidin-1-yl)propyl)-4,5-dihydro-2H-imidazo[2',1':2,3]thiazolo[4,5-e]isoindol-8-yl)aniline

ID: ALA5205101

PubChem CID: 168294519

Max Phase: Preclinical

Molecular Formula: C24H27N5S

Molecular Weight: 417.58

Names and Identifiers

Canonical SMILES:  Nc1ccc(-c2cn3c4c(sc3n2)CCc2cn(CCCN3CCCC3)cc2-4)cc1

Standard InChI:  InChI=1S/C24H27N5S/c25-19-7-4-17(5-8-19)21-16-29-23-20-15-28(13-3-12-27-10-1-2-11-27)14-18(20)6-9-22(23)30-24(29)26-21/h4-5,7-8,14-16H,1-3,6,9-13,25H2

Standard InChI Key:  KBBLDXAPZGJVDU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5205101

   ---

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: 417.58

Molecular Weight (Monoisotopic): 417.1987

AlogP: 4.70

#Rotatable Bonds: 5

Polar Surface Area: 51.49

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.14

CX LogP: 4.05

CX LogD: 1.37

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -1.29

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