Setraline Hydrochloride

ID: ALA4212624

Chembl Id: CHEMBL4212624

Cas Number: 79645-15-1

PubChem CID: 13408688

Max Phase: Preclinical

Molecular Formula: C17H18Cl3N

Molecular Weight: 306.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN[C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl

Standard InChI:  InChI=1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m1./s1

Standard InChI Key:  BLFQGGGGFNSJKA-JSUROZADSA-N

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: 306.24

Molecular Weight (Monoisotopic): 305.0738

AlogP: 5.18

#Rotatable Bonds: 2

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.56

CX LogP: 5.15

CX LogD: 3.02

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.81

Np Likeness Score: 0.12

References

1. Zhang X, Liu Q, Zhang N, Li QQ, Liu ZD, Li YH, Gao LM, Wang YC, Deng HB, Song DQ..  (2018)  Discovery and evolution of aloperine derivatives as novel anti-filovirus agents through targeting entry stage.,  149  [PMID:29494844] [10.1016/j.ejmech.2018.02.061]

Source

Source(1):

• Scientific Literature