SID49641955

ID: ALA1562570

Chembl Id: CHEMBL1562570

PubChem CID: 24746846

Max Phase: Preclinical

Molecular Formula: C14H18N4O2S2

Molecular Weight: 338.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(NC(=O)Nc2nc(SC(C)(C)C)ns2)c1

Standard InChI:  InChI=1S/C14H18N4O2S2/c1-14(2,3)21-13-17-12(22-18-13)16-11(19)15-9-6-5-7-10(8-9)20-4/h5-8H,1-4H3,(H2,15,16,17,18,19)

Standard InChI Key:  MPCYMWBLAGJBNJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1562570

   1-(3-tert-Butylsulfanyl-[1,2,4]thiadiazol-5-yl)-3-(3-methoxy-phenyl)-urea

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: 338.46

Molecular Weight (Monoisotopic): 338.0871

AlogP: 4.08

#Rotatable Bonds: 4

Polar Surface Area: 76.14

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.34

CX Basic pKa: ┄

CX LogP: 4.05

CX LogD: 3.15

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.82

Np Likeness Score: -2.02

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays