(E)-2-(1-(5-cyano-3H-indol-2-ylimino)isoindolin-2-yl)benzo[d]thiazole-6-carbonitrile

ID: ALA4228042

Chembl Id: CHEMBL4228042

PubChem CID: 145970447

Max Phase: Preclinical

Molecular Formula: C24H12N6S2

Molecular Weight: 448.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2nc(/N=C3\c4ccccc4CN3c3nc4ccc(C#N)cc4s3)sc2c1

Standard InChI:  InChI=1S/C24H12N6S2/c25-11-14-5-7-18-20(9-14)31-23(27-18)29-22-17-4-2-1-3-16(17)13-30(22)24-28-19-8-6-15(12-26)10-21(19)32-24/h1-10H,13H2/b29-22+

Standard InChI Key:  XRCCPQTXLDGBKR-QUPMIFSKSA-N

Alternative Forms

1. Parent:

   

   ALA4228042

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 448.54

Molecular Weight (Monoisotopic): 448.0565

AlogP: 5.75

#Rotatable Bonds: 2

Polar Surface Area: 88.96

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.05

CX Basic pKa: 1.70

CX LogP: 6.41

CX LogD: 6.41

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -1.35

References

1. Sović I, Jambon S, Kraljević Pavelić S, Markova-Car E, Ilić N, Depauw S, David-Cordonnier MH, Karminski-Zamola G..  (2018)  Synthesis, antitumor activity and DNA binding features of benzothiazolyl and benzimidazolyl substituted isoindolines.,  26  (8): [PMID:29519603] [10.1016/j.bmc.2018.02.045]

Source

Source(1):

• Scientific Literature