N-[8-chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,e][1,4]diazepin-5-yl]-2,3-difluoro-benzamide

ID: ALA384269

Chembl Id: CHEMBL384269

PubChem CID: 44415601

Max Phase: Preclinical

Molecular Formula: C25H22ClF2N5O

Molecular Weight: 481.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(F)c3F)c3ccccc32)CC1

Standard InChI:  InChI=1S/C25H22ClF2N5O/c1-31-11-13-32(14-12-31)24-17-5-2-3-8-21(17)33(22-10-9-16(26)15-20(22)29-24)30-25(34)18-6-4-7-19(27)23(18)28/h2-10,15H,11-14H2,1H3,(H,30,34)

Standard InChI Key:  YPMXEBRQAPTSOE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA384269

   N-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,3-difluorobenzamide

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: 481.93

Molecular Weight (Monoisotopic): 481.1481

AlogP: 4.74

#Rotatable Bonds: 2

Polar Surface Area: 51.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.91

CX Basic pKa: 7.31

CX LogP: 4.60

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.57

Np Likeness Score: -1.31

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