[8-chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,e][1,4]diazepin-5-yl]-(2-methoxy-benzyl)-amine

ID: ALA211910

Chembl Id: CHEMBL211910

PubChem CID: 44415600

Max Phase: Preclinical

Molecular Formula: C26H28ClN5O

Molecular Weight: 462.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1CNN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21

Standard InChI:  InChI=1S/C26H28ClN5O/c1-30-13-15-31(16-14-30)26-21-8-4-5-9-23(21)32(24-12-11-20(27)17-22(24)29-26)28-18-19-7-3-6-10-25(19)33-2/h3-12,17,28H,13-16,18H2,1-2H3

Standard InChI Key:  METGQDKTGGXZGK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA211910

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

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: 462.00

Molecular Weight (Monoisotopic): 461.1982

AlogP: 4.83

#Rotatable Bonds: 4

Polar Surface Area: 43.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.32

CX LogP: 4.73

CX LogD: 4.46

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.60

Np Likeness Score: -0.86

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