SID85201184

ID: ALA1701004

Chembl Id: CHEMBL1701004

PubChem CID: 44202268

Max Phase: Preclinical

Molecular Formula: C24H23NOS

Molecular Weight: 373.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCOc1ccc(-c2c(-c3ccccc3)sc3ccccc23)cc1

Standard InChI:  InChI=1S/C24H23NOS/c1-25(2)16-17-26-20-14-12-18(13-15-20)23-21-10-6-7-11-22(21)27-24(23)19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3

Standard InChI Key:  HQDXGLXETMQWFK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1701004

   Dimethyl-[2-[4-(2-phenylbenzothiophen-3-yl)phenoxy]ethyl]amine

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: 373.52

Molecular Weight (Monoisotopic): 373.1500

AlogP: 6.18

#Rotatable Bonds: 6

Polar Surface Area: 12.47

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.76

CX LogP: 6.00

CX LogD: 4.63

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -0.89

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays