1-Imino-[(6-N-isopropylamidino)benzothiazol-2-yl]-2-[(6-Nisopropylamidino)benzothiazol-2-yl]isoindoline dihydrochloride

ID: ALA4225375

Chembl Id: CHEMBL4225375

PubChem CID: 145969672

Max Phase: Preclinical

Molecular Formula: C30H32Cl2N8S2

Molecular Weight: 566.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)NC(=N)c1ccc2nc(/N=C3\c4ccccc4CN3c3nc4ccc(C(=N)NC(C)C)cc4s3)sc2c1.Cl.Cl

Standard InChI:  InChI=1S/C30H30N8S2.2ClH/c1-16(2)33-26(31)18-9-11-22-24(13-18)39-29(35-22)37-28-21-8-6-5-7-20(21)15-38(28)30-36-23-12-10-19(14-25(23)40-30)27(32)34-17(3)4;;/h5-14,16-17H,15H2,1-4H3,(H2,31,33)(H2,32,34);2*1H/b37-28+;;

Standard InChI Key:  NGODDPKLLOQJFV-QYDVPGEISA-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: 566.76

Molecular Weight (Monoisotopic): 566.2035

AlogP: 6.65

#Rotatable Bonds: 6

Polar Surface Area: 113.14

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.05

CX Basic pKa: 10.89

CX LogP: 6.64

CX LogD: 1.94

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.14

Np Likeness Score: -0.96

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