11-(1-Methyl-piperidin-4-ylidene)-9-trifluoromethylsulfanyl-11H-benzo[d]pyrrolo[1,2-a]azepine

ID: ALA424967

Chembl Id: CHEMBL424967

PubChem CID: 13141184

Max Phase: Preclinical

Molecular Formula: C20H19F3N2S

Molecular Weight: 376.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC(=C2c3cc(SC(F)(F)F)ccc3C=Cn3cccc32)CC1

Standard InChI:  InChI=1S/C20H19F3N2S/c1-24-10-6-15(7-11-24)19-17-13-16(26-20(21,22)23)5-4-14(17)8-12-25-9-2-3-18(19)25/h2-5,8-9,12-13H,6-7,10-11H2,1H3

Standard InChI Key:  MBPWGZJSRMMHMQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA424967

   11-(1-Methylpiperidin-4-ylidene)-9-(trifluoromethylsulfanyl)pyrrolo[2,1-b][3]benzazepine

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: 376.45

Molecular Weight (Monoisotopic): 376.1221

AlogP: 5.57

#Rotatable Bonds: 1

Polar Surface Area: 8.17

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.93

CX LogP: 5.34

CX LogD: 4.70

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: -0.53

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