6-(2-Methylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline

ID: ALA94665

Chembl Id: CHEMBL94665

PubChem CID: 13903199

Max Phase: Preclinical

Molecular Formula: C19H21NS

Molecular Weight: 295.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1ccccc1C1CN2CCCC2c2ccccc21

Standard InChI:  InChI=1S/C19H21NS/c1-21-19-11-5-4-9-16(19)17-13-20-12-6-10-18(20)15-8-3-2-7-14(15)17/h2-5,7-9,11,17-18H,6,10,12-13H2,1H3

Standard InChI Key:  UJOZKCHRUXUTNB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA94665

   6-(2-Methylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline

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: 295.45

Molecular Weight (Monoisotopic): 295.1395

AlogP: 4.69

#Rotatable Bonds: 2

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.94

CX LogP: 4.55

CX LogD: 2.05

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -0.18

References

1. Maryanoff BE, Vaught JL, Shank RP, McComsey DF, Costanzo MJ, Nortey SO..  (1990)  Pyrroloisoquinoline antidepressants. 3. A focus on serotonin.,  33  (10): [PMID:2213832] [10.1021/jm00172a018]

Source

Source(1):

• Scientific Literature