2,2'-(1,3,4-thiadiazole-2,5-diyl)bis(sulfanediyl)bis(N-(3-acetylphenyl)acetamide)

ID: ALA4462532

Chembl Id: CHEMBL4462532

PubChem CID: 3653047

Max Phase: Preclinical

Molecular Formula: C22H20N4O4S3

Molecular Weight: 500.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)c1cccc(NC(=O)CSc2nnc(SCC(=O)Nc3cccc(C(C)=O)c3)s2)c1

Standard InChI:  InChI=1S/C22H20N4O4S3/c1-13(27)15-5-3-7-17(9-15)23-19(29)11-31-21-25-26-22(33-21)32-12-20(30)24-18-8-4-6-16(10-18)14(2)28/h3-10H,11-12H2,1-2H3,(H,23,29)(H,24,30)

Standard InChI Key:  IULBVRPZMVWHCP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4462532

   N-(3-Acetylphenyl)-2-{[5-({[(3-acetylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-YL]sulfanyl}acetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 500.63

Molecular Weight (Monoisotopic): 500.0647

AlogP: 4.40

#Rotatable Bonds: 10

Polar Surface Area: 118.12

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.07

CX Basic pKa: ┄

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -1.46

References

1. Zhou Y, McGillick BE, Teng YG, Haranahalli K, Ojima I, Swaminathan S, Rizzo RC..  (2016)  Identification of small molecule inhibitors of botulinum neurotoxin serotype E via footprint similarity.,  24  (20): [PMID:27543389] [10.1016/j.bmc.2016.07.031]

Source

Source(1):

• Scientific Literature