SID24794461

ID: ALA1567389

Chembl Id: CHEMBL1567389

PubChem CID: 1811227

Max Phase: Preclinical

Molecular Formula: C19H24N2OS

Molecular Weight: 328.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(OCCN=C(S)Nc2ccccc2)cc1

Standard InChI:  InChI=1S/C19H24N2OS/c1-19(2,3)15-9-11-17(12-10-15)22-14-13-20-18(23)21-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H2,20,21,23)

Standard InChI Key:  UVCIDWYNCGVIJI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1567389

   N-[2-(4-tert-butylphenoxy)ethyl]-N'-phenylthiourea

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: 328.48

Molecular Weight (Monoisotopic): 328.1609

AlogP: 4.76

#Rotatable Bonds: 5

Polar Surface Area: 33.62

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.05

CX Basic pKa: 5.92

CX LogP: 5.57

CX LogD: 5.38

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.36

Np Likeness Score: -1.21

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays