8-chloro-11-(4-methyl-piperazin-1-yl)-5-(toluene-2-sulfonyl)-5H-dibenzo[b,e][1,4]diazepine

ID: ALA377452

Chembl Id: CHEMBL377452

PubChem CID: 44415599

Max Phase: Preclinical

Molecular Formula: C25H25ClN4O2S

Molecular Weight: 481.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1S(=O)(=O)N1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21

Standard InChI:  InChI=1S/C25H25ClN4O2S/c1-18-7-3-6-10-24(18)33(31,32)30-22-9-5-4-8-20(22)25(29-15-13-28(2)14-16-29)27-21-17-19(26)11-12-23(21)30/h3-12,17H,13-16H2,1-2H3

Standard InChI Key:  NJGQJPYDIXHGGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA377452

   3-Chloro-11-(2-methylphenyl)sulfonyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine

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: 481.02

Molecular Weight (Monoisotopic): 480.1387

AlogP: 4.81

#Rotatable Bonds: 2

Polar Surface Area: 56.22

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.27

CX LogP: 4.84

CX LogD: 4.60

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -1.03

References

1. Su J, Tang H, McKittrick BA, Burnett DA, Zhang H, Smith-Torhan A, Fawzi A, Lachowicz J..  (2006)  Modification of the clozapine structure by parallel synthesis.,  16  (17): [PMID:16806922] [10.1016/j.bmcl.2006.06.034]

Source

Source(1):

• Scientific Literature