SID17432979

ID: ALA1341736

Chembl Id: CHEMBL1341736

PubChem CID: 892026

Max Phase: Preclinical

Molecular Formula: C20H24N2OS

Molecular Weight: 340.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCCCCC1

Standard InChI:  InChI=1S/C20H24N2OS/c24-20(21-16-8-4-1-2-5-9-16)22-17-12-14-19(15-13-17)23-18-10-6-3-7-11-18/h3,6-7,10-16H,1-2,4-5,8-9H2,(H2,21,22,24)

Standard InChI Key:  LVEFSULZQJUCEF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1341736

   N-cycloheptyl-N'-(4-phenoxyphenyl)thiourea

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: 340.49

Molecular Weight (Monoisotopic): 340.1609

AlogP: 5.49

#Rotatable Bonds: 4

Polar Surface Area: 33.29

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.42

CX Basic pKa: ┄

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: -1.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays