SID22408493

ID: ALA1385111

Chembl Id: CHEMBL1385111

PubChem CID: 2411191

Max Phase: Preclinical

Molecular Formula: C22H23N5O5S2

Molecular Weight: 501.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1Nc1nnc(SCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)s1

Standard InChI:  InChI=1S/C22H23N5O5S2/c1-5-31-15-9-7-6-8-14(15)23-21-26-27-22(34-21)33-12-18-24-25-20(32-18)13-10-16(28-2)19(30-4)17(11-13)29-3/h6-11H,5,12H2,1-4H3,(H,23,26)

Standard InChI Key:  IJGNSGPCRDMMKN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1385111

   N-(2-ethoxyphenyl)-5-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

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: 501.59

Molecular Weight (Monoisotopic): 501.1141

AlogP: 5.05

#Rotatable Bonds: 11

Polar Surface Area: 113.65

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.67

CX Basic pKa: ┄

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: -1.83

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays