11-(1-Methyl-piperidin-4-ylidene)-11H-benzo[d]pyrrolo[1,2-a]azepine

ID: ALA175154

Chembl Id: CHEMBL175154

PubChem CID: 12909385

Max Phase: Preclinical

Molecular Formula: C19H20N2

Molecular Weight: 276.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC(=C2c3ccccc3C=Cn3cccc32)CC1

Standard InChI:  InChI=1S/C19H20N2/c1-20-12-8-16(9-13-20)19-17-6-3-2-5-15(17)10-14-21-11-4-7-18(19)21/h2-7,10-11,14H,8-9,12-13H2,1H3

Standard InChI Key:  PLDCWFRDWHUWHR-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA175154

   11-(1-Methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine;oxalic acid

2. Parent:

   

   ALA175154

   11-(1-Methyl-piperidin-4-ylidene)-11H-benzo[d]pyrrolo[1,2-a]azepine

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: 276.38

Molecular Weight (Monoisotopic): 276.1626

AlogP: 3.96

#Rotatable Bonds: ┄

Polar Surface Area: 8.17

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.00

CX LogP: 3.37

CX LogD: 2.68

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.60

Np Likeness Score: -0.06

References

1. Remy DC, Britcher SF, King SW, Anderson PS, Hunt CA, Randall WC, Bélanger P, Atkinson JG, Girard Y, Rooney CS, Fuentes JJ, Totaro JA, Robinson JL, Risley EA, Williams M..  (1983)  Synthesis and receptor binding studies relevant to the neuroleptic activities of some 1-methyl-4-piperidylidene-9-substituted-pyrrolo[2,1-b][3]benzazepine derivatives.,  26  (7): [PMID:6134835] [10.1021/jm00361a008]

Source

Source(1):

• Scientific Literature