SID49648806

ID: ALA1312738

Chembl Id: CHEMBL1312738

PubChem CID: 24747923

Max Phase: Preclinical

Molecular Formula: C21H18O2S

Molecular Weight: 334.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2sc2ccc(C#CC3(O)CCCCC3)cc12

Standard InChI:  InChI=1S/C21H18O2S/c22-20-16-6-2-3-7-18(16)24-19-9-8-15(14-17(19)20)10-13-21(23)11-4-1-5-12-21/h2-3,6-9,14,23H,1,4-5,11-12H2

Standard InChI Key:  TTZVNRHFYOELBO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1312738

   2-[2-(1-Hydroxycyclohexyl)ethynyl]-9-thioxanthenone

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: 334.44

Molecular Weight (Monoisotopic): 334.1028

AlogP: 4.46

#Rotatable Bonds: ┄

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.14

CX Basic pKa: ┄

CX LogP: 5.08

CX LogD: 5.08

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.49

Np Likeness Score: -0.47

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays