1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3,4-dihydro-1H-benzo[b]azepine-2,5-dione

ID: ALA201232

Chembl Id: CHEMBL201232

PubChem CID: 11237664

Max Phase: Preclinical

Molecular Formula: C27H34F3N5O2

Molecular Weight: 517.60

Molecule Type: Small molecule

Names and Identifiers

Synonyms: A-706149 | A-706149|CHEMBL201232|1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3,4-dihydro-1H-benzo[b]azepine-2,5-dione|SCHEMBL3290844|BDBM50176440|1-(4-{4-[2-tert-Butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}butyl)-3,4-dihydro-1H-1-benzazepine-2,5-dione

Canonical SMILES:  CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CCC(=O)c4ccccc43)CC2)cc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C27H34F3N5O2/c1-26(2,3)25-31-22(27(28,29)30)18-23(32-25)34-16-14-33(15-17-34)12-6-7-13-35-20-9-5-4-8-19(20)21(36)10-11-24(35)37/h4-5,8-9,18H,6-7,10-17H2,1-3H3

Standard InChI Key:  FKHBHNWGBJHKGW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA201232

   1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3,4-dihydro-1H-benzo[b]azepine-2,5-dione

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: 517.60

Molecular Weight (Monoisotopic): 517.2665

AlogP: 4.70

#Rotatable Bonds: 6

Polar Surface Area: 69.64

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.82

CX LogP: 5.22

CX LogD: 5.12

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.52

Np Likeness Score: -1.35

References

1. Geneste H, Backfisch G, Braje W, Delzer J, Haupt A, Hutchins CW, King LL, Lubisch W, Steiner G, Teschendorf HJ, Unger L, Wernet W..  (2006)  Synthesis and SAR of highly potent and selective dopamine D(3)-receptor antagonists: Quinolin(di)one and benzazepin(di)one derivatives. herve.geneste@abbott.com.,  16  (3): [PMID:16271293] [10.1016/j.bmcl.2005.10.035]

Source

Source(1):

• Scientific Literature