5-((3,5-dichloropyridin-4-yl)thio)-N-(3-((2-(dimethylamino)ethyl)amino)-1,1-dioxido-2,3-dihydrobenzo[b]thiophen-6-yl)-1,3,4-thiadiazole-2-carboxamide

ID: ALA5274891

Chembl Id: CHEMBL5274891

Max Phase: Preclinical

Molecular Formula: C20H20Cl2N6O3S3

Molecular Weight: 559.53

Names and Identifiers

Canonical SMILES:  CN(C)CCNC1CS(=O)(=O)c2cc(NC(=O)c3nnc(Sc4c(Cl)cncc4Cl)s3)ccc21

Standard InChI:  InChI=1S/C20H20Cl2N6O3S3/c1-28(2)6-5-24-15-10-34(30,31)16-7-11(3-4-12(15)16)25-18(29)19-26-27-20(33-19)32-17-13(21)8-23-9-14(17)22/h3-4,7-9,15,24H,5-6,10H2,1-2H3,(H,25,29)

Standard InChI Key:  GOBZFBKCXCCLOS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274891

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 559.53

Molecular Weight (Monoisotopic): 558.0136

AlogP: 3.62

#Rotatable Bonds: 8

Polar Surface Area: 117.18

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.09

CX Basic pKa: 7.16

CX LogP: 2.54

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -1.67

References

1. Li P, Liu HM..  (2020)  Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors.,  191  [PMID:32092586] [10.1016/j.ejmech.2020.112107]

Source

Source(1):

• Scientific Literature