(E/Z)-3-((6-Methyl-[5,6'-biimidazo[2,1-b]thiazol]-5'-yl)methylene)-1,3-dihydro-2H-benzo[g]indol-2-one

ID: ALA4452311

Chembl Id: CHEMBL4452311

PubChem CID: 155523011

Max Phase: Preclinical

Molecular Formula: C25H17N5OS2

Molecular Weight: 467.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cn2c(C=C3C(=O)Nc4c3ccc3ccccc43)c(-c3c(C)nc4sccn34)nc2s1

Standard InChI:  InChI=1S/C25H17N5OS2/c1-13-12-30-19(21(28-25(30)33-13)22-14(2)26-24-29(22)9-10-32-24)11-18-17-8-7-15-5-3-4-6-16(15)20(17)27-23(18)31/h3-12H,1-2H3,(H,27,31)

Standard InChI Key:  UUWASUXDJXZOLW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4452311

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 467.58

Molecular Weight (Monoisotopic): 467.0875

AlogP: 6.03

#Rotatable Bonds: 2

Polar Surface Area: 63.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.79

CX Basic pKa: 3.60

CX LogP: 4.55

CX LogD: 4.54

Aromatic Rings: 6

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -1.28

References

1. Morigi R, Locatelli A, Leoni A, Rambaldi M, Bortolozzi R, Mattiuzzo E, Ronca R, Maccarinelli F, Hamel E, Bai R, Brancale A, Viola G..  (2019)  Synthesis, in vitro and in vivo biological evaluation of substituted 3-(5-imidazo[2,1-b]thiazolylmethylene)-2-indolinones as new potent anticancer agents.,  166  [PMID:30784885] [10.1016/j.ejmech.2019.01.049]

Source

Source(1):

• Scientific Literature