N-(2-(benzo[d]thiazol-2-yl)isoindolin-1-ylidene)benzo[d]thiazol-2-amine

ID: ALA4228933

Chembl Id: CHEMBL4228933

PubChem CID: 145989262

Max Phase: Preclinical

Molecular Formula: C22H14N4S2

Molecular Weight: 398.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(c1)CN(c1nc3ccccc3s1)/C2=N/c1nc2ccccc2s1

Standard InChI:  InChI=1S/C22H14N4S2/c1-2-8-15-14(7-1)13-26(22-24-17-10-4-6-12-19(17)28-22)20(15)25-21-23-16-9-3-5-11-18(16)27-21/h1-12H,13H2/b25-20+

Standard InChI Key:  XLNYLTXSTOQAMD-LKUDQCMESA-N

Alternative Forms

1. Parent:

   

   ALA4228933

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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: 398.52

Molecular Weight (Monoisotopic): 398.0660

AlogP: 6.00

#Rotatable Bonds: 2

Polar Surface Area: 41.38

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.05

CX Basic pKa: 2.06

CX LogP: 6.70

CX LogD: 6.70

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: -1.21

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