(5-((3,5-dichloropyridin-4-yl)thio)-4-nitrothiophen-2-yl)(1,1-dioxidothiomorpholino)methanone

ID: ALA5275562

Chembl Id: CHEMBL5275562

Max Phase: Preclinical

Molecular Formula: C14H11Cl2N3O5S3

Molecular Weight: 468.37

Names and Identifiers

Canonical SMILES:  O=C(c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1)N1CCS(=O)(=O)CC1

Standard InChI:  InChI=1S/C14H11Cl2N3O5S3/c15-8-6-17-7-9(16)12(8)26-14-10(19(21)22)5-11(25-14)13(20)18-1-3-27(23,24)4-2-18/h5-7H,1-4H2

Standard InChI Key:  SWTTZUZTQQZOOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275562

   ---

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: 468.37

Molecular Weight (Monoisotopic): 466.9238

AlogP: 3.38

#Rotatable Bonds: 4

Polar Surface Area: 110.48

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.28

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -1.75

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