SID22409706

ID: ALA1444565

Chembl Id: CHEMBL1444565

PubChem CID: 15945322

Max Phase: Preclinical

Molecular Formula: C21H18N4O3S2

Molecular Weight: 438.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Nc1nnc(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)s1

Standard InChI:  InChI=1S/C21H18N4O3S2/c1-11(2)22-20-24-25-21(30-20)29-10-17(26)23-12-7-8-15-16(9-12)19(28)14-6-4-3-5-13(14)18(15)27/h3-9,11H,10H2,1-2H3,(H,22,24)(H,23,26)

Standard InChI Key:  LNYPMFJRHPBVMA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1444565

   N-(9,10-diketo-2-anthryl)-2-[[5-(isopropylamino)-1,3,4-thiadiazol-2-yl]thio]acetamide

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: 438.53

Molecular Weight (Monoisotopic): 438.0820

AlogP: 3.86

#Rotatable Bonds: 6

Polar Surface Area: 101.05

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.89

CX Basic pKa: ┄

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.74

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays