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

ID: ALA437917

Chembl Id: CHEMBL437917

PubChem CID: 44415822

Max Phase: Preclinical

Molecular Formula: C26H22ClF4N5O

Molecular Weight: 531.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc(F)cc3C(F)(F)F)c3ccccc32)CC1

Standard InChI:  InChI=1S/C26H22ClF4N5O/c1-34-10-12-35(13-11-34)24-19-4-2-3-5-22(19)36(23-9-6-16(27)14-21(23)32-24)33-25(37)18-8-7-17(28)15-20(18)26(29,30)31/h2-9,14-15H,10-13H2,1H3,(H,33,37)

Standard InChI Key:  QTKPSGBAONTGHB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA437917

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

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: 531.94

Molecular Weight (Monoisotopic): 531.1449

AlogP: 5.62

#Rotatable Bonds: 2

Polar Surface Area: 51.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.01

CX Basic pKa: 7.31

CX LogP: 5.34

CX LogD: 5.08

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -1.26

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