1-Imino-[6-(imidazolin-2-yl)benzothiazol-2-yl]-2-[6-(imidazolin-2-yl)benzothiazol-2-yl]isoindoline dihydrochloride

ID: ALA4226651

Chembl Id: CHEMBL4226651

PubChem CID: 145967881

Max Phase: Preclinical

Molecular Formula: C28H24Cl2N8S2

Molecular Weight: 534.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.c1ccc2c(c1)CN(c1nc3ccc(C4=NCCN4)cc3s1)/C2=N/c1nc2ccc(C3=NCCN3)cc2s1

Standard InChI:  InChI=1S/C28H22N8S2.2ClH/c1-2-4-19-18(3-1)15-36(28-34-21-8-6-17(14-23(21)38-28)25-31-11-12-32-25)26(19)35-27-33-20-7-5-16(13-22(20)37-27)24-29-9-10-30-24;;/h1-8,13-14H,9-12,15H2,(H,29,30)(H,31,32);2*1H/b35-26+;;

Standard InChI Key:  GWRNHBVTTMGQEJ-FGNKANOHSA-N

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: 534.67

Molecular Weight (Monoisotopic): 534.1409

AlogP: 4.70

#Rotatable Bonds: 4

Polar Surface Area: 90.16

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.05

CX Basic pKa: 9.25

CX LogP: 5.20

CX LogD: 2.18

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -0.94

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