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

ID: ALA380236

Chembl Id: CHEMBL380236

PubChem CID: 44415568

Max Phase: Preclinical

Molecular Formula: C26H23ClF3N5O

Molecular Weight: 513.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(C(F)(F)F)c3)c3ccccc32)CC1

Standard InChI:  InChI=1S/C26H23ClF3N5O/c1-33-11-13-34(14-12-33)24-20-7-2-3-8-22(20)35(23-10-9-19(27)16-21(23)31-24)32-25(36)17-5-4-6-18(15-17)26(28,29)30/h2-10,15-16H,11-14H2,1H3,(H,32,36)

Standard InChI Key:  SAOAAHJLTCTWAK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA380236

   N-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-3-(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: 513.95

Molecular Weight (Monoisotopic): 513.1543

AlogP: 5.48

#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: 11.72

CX Basic pKa: 7.31

CX LogP: 5.20

CX LogD: 4.94

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.49

Np Likeness Score: -1.25

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