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

ID: ALA5272413

Chembl Id: CHEMBL5272413

Max Phase: Preclinical

Molecular Formula: C22H22Cl2N6O4S3

Molecular Weight: 601.56

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2c(c1)S(=O)(=O)CC2NCCN1CCOCC1)c1nnc(Sc2c(Cl)cncc2Cl)s1

Standard InChI:  InChI=1S/C22H22Cl2N6O4S3/c23-15-10-25-11-16(24)19(15)35-22-29-28-21(36-22)20(31)27-13-1-2-14-17(12-37(32,33)18(14)9-13)26-3-4-30-5-7-34-8-6-30/h1-2,9-11,17,26H,3-8,12H2,(H,27,31)

Standard InChI Key:  XKLRJJQWMPGZEG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272413

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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: 601.56

Molecular Weight (Monoisotopic): 600.0242

AlogP: 3.39

#Rotatable Bonds: 8

Polar Surface Area: 126.41

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.09

CX Basic pKa: 6.87

CX LogP: 2.32

CX LogD: 2.21

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -1.83

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