SID87345615

ID: ALA1701612

Chembl Id: CHEMBL1701612

PubChem CID: 44601952

Max Phase: Preclinical

Molecular Formula: C30H33NO4S

Molecular Weight: 503.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCCCC3)cc2)c1

Standard InChI:  InChI=1S/C30H33NO4S/c1-32-24-11-12-28-27(20-24)29(30(36-28)22-17-25(33-2)19-26(18-22)34-3)21-7-9-23(10-8-21)35-16-15-31-13-5-4-6-14-31/h7-12,17-20H,4-6,13-16H2,1-3H3

Standard InChI Key:  RXXIZKWGZYFLCL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1701612

   1-[2-[4-[2-(3,5-Dimethoxyphenyl)-5-methoxy-benzothiophen-3-yl]phenoxy]ethyl]piperidine

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: 503.66

Molecular Weight (Monoisotopic): 503.2130

AlogP: 7.13

#Rotatable Bonds: 9

Polar Surface Area: 40.16

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.81

CX LogP: 6.38

CX LogD: 4.95

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -0.75

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays