2-(6-([1,1'-biphenyl]-4-yl)thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindoline-1,3-dione

ID: ALA5286057

Chembl Id: CHEMBL5286057

Max Phase: Preclinical

Molecular Formula: C24H14N4O2S

Molecular Weight: 422.47

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)N1c1nc2scc(-c3ccc(-c4ccccc4)cc3)n2n1

Standard InChI:  InChI=1S/C24H14N4O2S/c29-21-18-8-4-5-9-19(18)22(30)27(21)23-25-24-28(26-23)20(14-31-24)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-14H

Standard InChI Key:  SECUCQVMIILVSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286057

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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: 422.47

Molecular Weight (Monoisotopic): 422.0837

AlogP: 4.93

#Rotatable Bonds: 3

Polar Surface Area: 67.57

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.69

CX LogD: 5.69

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -1.10

References

1. Venkatesham P, Ranjan N, Mudiraj A, Kuchana V, Chedupaka R, Manga V, Babu PP, Vedula RR..  (2023)  New class of fused [3,2-b][1,2,4]triazolothiazoles for targeting glioma in vitro.,  80  [PMID:36494051] [10.1016/j.bmcl.2022.129103]

Source

Source(1):

• Scientific Literature