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

ID: ALA212438

Chembl Id: CHEMBL212438

PubChem CID: 44415848

Max Phase: Preclinical

Molecular Formula: C25H20ClF4N5O

Molecular Weight: 517.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cc(F)c(F)c(F)c3F)c3ccccc32)CC1

Standard InChI:  InChI=1S/C25H20ClF4N5O/c1-33-8-10-34(11-9-33)24-15-4-2-3-5-19(15)35(20-7-6-14(26)12-18(20)31-24)32-25(36)16-13-17(27)22(29)23(30)21(16)28/h2-7,12-13H,8-11H2,1H3,(H,32,36)

Standard InChI Key:  HMWSGGIOEHIOOI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA212438

   N-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,3,4,5-tetrafluorobenzamide

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: 517.91

Molecular Weight (Monoisotopic): 517.1293

AlogP: 5.02

#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: 9.98

CX Basic pKa: 7.31

CX LogP: 4.88

CX LogD: 4.62

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -1.24

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