SID87345608

ID: ALA1730382

PubChem CID: 44601945

Max Phase: Preclinical

Molecular Formula: C29H29NO4S

Molecular Weight: 487.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2sc3cc4c(cc3c2-c2ccc(OCCN3CCCCC3)cc2)OCO4)cc1

Standard InChI:  InChI=1S/C29H29NO4S/c1-31-22-9-7-21(8-10-22)29-28(24-17-25-26(34-19-33-25)18-27(24)35-29)20-5-11-23(12-6-20)32-16-15-30-13-3-2-4-14-30/h5-12,17-18H,2-4,13-16,19H2,1H3

Standard InChI Key:  GHDUUBQWEJBITR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.2604   -3.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1730382

   1-[2-[4-[6-(4-Methoxyphenyl)-7-thieno[2,3-f][1,3]benzodioxolyl]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: 487.62

Molecular Weight (Monoisotopic): 487.1817

AlogP: 6.84

#Rotatable Bonds: 7

Polar Surface Area: 40.16

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.81

CX LogP: 6.32

CX LogD: 4.89

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -0.70

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays