SID87345616

ID: ALA1706919

Chembl Id: CHEMBL1706919

PubChem CID: 44601953

Max Phase: Preclinical

Molecular Formula: C29H31NO5S

Molecular Weight: 505.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCOCC3)cc2)c1

Standard InChI:  InChI=1S/C29H31NO5S/c1-31-23-8-9-27-26(19-23)28(29(36-27)21-16-24(32-2)18-25(17-21)33-3)20-4-6-22(7-5-20)35-15-12-30-10-13-34-14-11-30/h4-9,16-19H,10-15H2,1-3H3

Standard InChI Key:  IYMNTEAJVFVBIO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1706919

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

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: 505.64

Molecular Weight (Monoisotopic): 505.1923

AlogP: 5.97

#Rotatable Bonds: 9

Polar Surface Area: 49.39

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.62

CX LogP: 5.31

CX LogD: 5.24

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -0.88

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays